tert-butyl N-[1-[1-[(E)-4-[5-chloro-2-(tetrazol-1-yl)phenyl]but-3-en-2-yl]-5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]piperidin-4-yl]carbamate

C43H50ClFN10O4 — CID 122531901

IUPACtert-butyl N-[1-[1-[(E)-4-[5-chloro-2-(tetrazol-1-yl)phenyl]but-3-en-2-yl]-5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]piperidin-4-yl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cnc(C3C(c4ccc(F)cc4)CC(N4CCC(NC(=O)OC(C)(C)C)CC4)CN3C(C)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)cc1
InChIInChI=1S/C43H50ClFN10O4/c1-27(6-7-30-22-31(44)12-17-38(30)55-26-47-51-52-55)54-25-35(53-20-18-34(19-21-53)49-42(57)59-43(2,3)4)23-36(28-8-13-32(45)14-9-28)39(54)40-46-24-37(50-40)29-10-15-33(16-11-29)48-41(56)58-5/h6-17,22,24,26-27,34-36,39H,18-21,23,25H2,1-5H3,(H,46,50)(H,48,56)(H,49,57)/b7-6+
InChIKeyAVRXUHHEPOGQKG-VOTSOKGWSA-N
MW825.39 g/mol
LogP8.01
Rot. Bonds10

About tert-butyl N-[1-[1-[(E)-4-[5-chloro-2-(tetrazol-1-yl)phenyl]but-3-en-2-yl]-5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[1-[(E)-4-[5-chloro-2-(tetrazol-1-yl)phenyl]but-3-en-2-yl]-5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]piperidin-4-yl]carbamate (PubChem CID 122531901) has the molecular formula C43H50ClFN10O4 and a molecular weight of 825.39 g/mol. Its IUPAC name is tert-butyl N-[1-[1-[(E)-4-[5-chloro-2-(tetrazol-1-yl)phenyl]but-3-en-2-yl]-5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-[(E)-4-[5-chloro-2-(tetrazol-1-yl)phenyl]but-3-en-2-yl]-5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]piperidin-4-yl]carbamate
PubChem CID122531901
Molecular FormulaC43H50ClFN10O4
Molecular Weight825.39 g/mol
Exact Mass824.37
IUPAC Nametert-butyl N-[1-[1-[(E)-4-[5-chloro-2-(tetrazol-1-yl)phenyl]but-3-en-2-yl]-5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]piperidin-4-yl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cnc(C3C(c4ccc(F)cc4)CC(N4CCC(NC(=O)OC(C)(C)C)CC4)CN3C(C)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)cc1
InChIInChI=1S/C43H50ClFN10O4/c1-27(6-7-30-22-31(44)12-17-38(30)55-26-47-51-52-55)54-25-35(53-20-18-34(19-21-53)49-42(57)59-43(2,3)4)23-36(28-8-13-32(45)14-9-28)39(54)40-46-24-37(50-40)29-10-15-33(16-11-29)48-41(56)58-5/h6-17,22,24,26-27,34-36,39H,18-21,23,25H2,1-5H3,(H,46,50)(H,48,56)(H,49,57)/b7-6+
InChIKeyAVRXUHHEPOGQKG-VOTSOKGWSA-N
XLogP8.01
TPSA155.42 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.39
LogP ≤ 58.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

methyl N-[4-[2-[(2S,3S,5S)-5-(4-aminopiperidin-1-yl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)piperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate;bis(methyl N-[4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-5-(4-methylpiperidin-1-yl)piperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate)
CID 161255083
[4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-5-piperidin-4-ylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamic acid
CID 118007612
methyl N-[4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(hydroxymethyl)piperidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate
CID 123556055
[1-[5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]piperidin-4-yl]carbamic acid
CID 118007632
methyl 4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoate
CID 123321026
methyl N-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydroquinolin-8-yl]-1H-imidazol-5-yl]phenyl]carbamate
CID 122632636
methyl N-[(14S)-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-12-hydroxy-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 123404719
1-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]-3-phenylpiperidin-1-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 123852146
(E)-1-[(2R)-4-amino-1-[5-(4-fluorophenyl)-6-(5-pyridin-3-yl-1H-imidazol-2-yl)piperidin-3-yl]piperidin-2-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 118007812
methyl N-[(15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-methyl-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate
CID 66744473
methyl N-[16-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-14-oxo-8,13,18,20-tetrazatricyclo[15.2.1.02,7]icosa-1(19),2(7),3,5,17-pentaen-5-yl]carbamate
CID 87133085
methyl N-[(10R,14S)-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-10-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 123667970

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-[(E)-4-[5-chloro-2-(tetrazol-1-yl)phenyl]but-3-en-2-yl]-5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-[(E)-4-[5-chloro-2-(tetrazol-1-yl)phenyl]but-3-en-2-yl]-5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]piperidin-4-yl]carbamate (CID 122531901) is tert-butyl N-[1-[1-[(E)-4-[5-chloro-2-(tetrazol-1-yl)phenyl]but-3-en-2-yl]-5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-[(E)-4-[5-chloro-2-(tetrazol-1-yl)phenyl]but-3-en-2-yl]-5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-[(E)-4-[5-chloro-2-(tetrazol-1-yl)phenyl]but-3-en-2-yl]-5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]piperidin-4-yl]carbamate is COC(=O)Nc1ccc(-c2cnc(C3C(c4ccc(F)cc4)CC(N4CCC(NC(=O)OC(C)(C)C)CC4)CN3C(C)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]2)cc1.
What is the InChIKey of tert-butyl N-[1-[1-[(E)-4-[5-chloro-2-(tetrazol-1-yl)phenyl]but-3-en-2-yl]-5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]piperidin-4-yl]carbamate?
The InChIKey is AVRXUHHEPOGQKG-VOTSOKGWSA-N. The full InChI is InChI=1S/C43H50ClFN10O4/c1-27(6-7-30-22-31(44)12-17-38(30)55-26-47-51-52-55)54-25-35(53-20-18-34(19-21-53)49-42(57)59-43(2,3)4)23-36(28-8-13-32(45)14-9-28)39(54)40-46-24-37(50-40)29-10-15-33(16-11-29)48-41(56)58-5/h6-17,22,24,26-27,34-36,39H,18-21,23,25H2,1-5H3,(H,46,50)(H,48,56)(H,49,57)/b7-6+.
What are the key properties of tert-butyl N-[1-[1-[(E)-4-[5-chloro-2-(tetrazol-1-yl)phenyl]but-3-en-2-yl]-5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[1-[(E)-4-[5-chloro-2-(tetrazol-1-yl)phenyl]but-3-en-2-yl]-5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]piperidin-4-yl]carbamate has a molecular weight of 825.39 g/mol, XLogP of 8.01, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-[(E)-4-[5-chloro-2-(tetrazol-1-yl)phenyl]but-3-en-2-yl]-5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 122531901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).