tert-butyl N-[[3-[2-ethyl-5-[[5-[(5-ethylcyclohepta-1,3,6-trien-1-yl)-hydroxymethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrrol-1-yl]phenyl]methyl]carbamate

C36H39F4N3O4 — CID 123359410

IUPACtert-butyl N-[[3-[2-ethyl-5-[[5-[(5-ethylcyclohepta-1,3,6-trien-1-yl)-hydroxymethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrrol-1-yl]phenyl]methyl]carbamate
SMILESCCc1c(C(F)(F)F)cc(C(=O)Nc2cc(C(O)C3=CC=CC(CC)C=C3)ccc2F)n1-c1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C36H39F4N3O4/c1-6-22-10-8-12-24(15-14-22)32(44)25-16-17-28(37)29(19-25)42-33(45)31-20-27(36(38,39)40)30(7-2)43(31)26-13-9-11-23(18-26)21-41-34(46)47-35(3,4)5/h8-20,22,32,44H,6-7,21H2,1-5H3,(H,41,46)(H,42,45)
InChIKeyWNYJQRCWLOCHNO-UHFFFAOYSA-N
MW653.72 g/mol
LogP8.59
Rot. Bonds9

About tert-butyl N-[[3-[2-ethyl-5-[[5-[(5-ethylcyclohepta-1,3,6-trien-1-yl)-hydroxymethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrrol-1-yl]phenyl]methyl]carbamate

tert-butyl N-[[3-[2-ethyl-5-[[5-[(5-ethylcyclohepta-1,3,6-trien-1-yl)-hydroxymethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrrol-1-yl]phenyl]methyl]carbamate (PubChem CID 123359410) has the molecular formula C36H39F4N3O4 and a molecular weight of 653.72 g/mol. Its IUPAC name is tert-butyl N-[[3-[2-ethyl-5-[[5-[(5-ethylcyclohepta-1,3,6-trien-1-yl)-hydroxymethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrrol-1-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[2-ethyl-5-[[5-[(5-ethylcyclohepta-1,3,6-trien-1-yl)-hydroxymethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrrol-1-yl]phenyl]methyl]carbamate
PubChem CID123359410
Molecular FormulaC36H39F4N3O4
Molecular Weight653.72 g/mol
Exact Mass653.29
IUPAC Nametert-butyl N-[[3-[2-ethyl-5-[[5-[(5-ethylcyclohepta-1,3,6-trien-1-yl)-hydroxymethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrrol-1-yl]phenyl]methyl]carbamate
SMILESCCc1c(C(F)(F)F)cc(C(=O)Nc2cc(C(O)C3=CC=CC(CC)C=C3)ccc2F)n1-c1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C36H39F4N3O4/c1-6-22-10-8-12-24(15-14-22)32(44)25-16-17-28(37)29(19-25)42-33(45)31-20-27(36(38,39)40)30(7-2)43(31)26-13-9-11-23(18-26)21-41-34(46)47-35(3,4)5/h8-20,22,32,44H,6-7,21H2,1-5H3,(H,41,46)(H,42,45)
InChIKeyWNYJQRCWLOCHNO-UHFFFAOYSA-N
XLogP8.59
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.72
LogP ≤ 58.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[3-[2-ethyl-5-[[5-[(5-ethylcyclohepta-1,3,6-trien-1-yl)-hydroxymethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrrol-1-yl]phenyl]methyl]carbamate with MolForge

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Related Compounds

3-[[5-[(E,3R,5S)-6-carboxy-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-3-phenyl-1-propan-2-ylpyrrole-2-carbonyl]amino]benzoic acid
CID 11296358
3-[[5-[(3R,5R)-6-carboxy-3,5-dihydroxyhexyl]-4-(4-fluorophenyl)-3-phenyl-1-propan-2-ylpyrrole-2-carbonyl]amino]benzoic acid
CID 11296377
(E,3S,5R)-7-[3-(4-fluorophenyl)-5-[(3-methoxycarbonylphenyl)carbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 11365536
(3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-[(3-methoxycarbonylphenyl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate
CID 60021202
(3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-[(3-methoxycarbonylphenyl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid
CID 60021203
(E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(3-methoxycarbonylphenyl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 60021516
3-[[5-[(3R,5R)-6-carboxylato-3,5-dihydroxyhexyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrole-2-carbonyl]amino]benzoate
CID 60021586
3-[[5-[(3R,5R)-6-carboxy-3,5-dihydroxyhexyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrole-2-carbonyl]amino]benzoic acid
CID 60021587
3-[[5-[(E)-6-carboxy-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-3-phenyl-1-propan-2-ylpyrrole-2-carbonyl]amino]benzoic acid
CID 69799502
3-[[5-(6-Carboxy-3,5-dihydroxyhex-1-enyl)-4-(4-fluorophenyl)-3-phenyl-1-propan-2-ylpyrrole-2-carbonyl]amino]benzoic acid
CID 69799505
3-[[5-[(3R,5S)-6-carboxy-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-3-phenyl-1-propan-2-ylpyrrole-2-carbonyl]amino]benzoic acid
CID 69799506
3-[[5-(6-Carboxy-3,5-dihydroxyhexyl)-4-(4-fluorophenyl)-3-phenyl-1-propan-2-ylpyrrole-2-carbonyl]amino]benzoic acid
CID 69799948

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[2-ethyl-5-[[5-[(5-ethylcyclohepta-1,3,6-trien-1-yl)-hydroxymethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrrol-1-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[2-ethyl-5-[[5-[(5-ethylcyclohepta-1,3,6-trien-1-yl)-hydroxymethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrrol-1-yl]phenyl]methyl]carbamate (CID 123359410) is tert-butyl N-[[3-[2-ethyl-5-[[5-[(5-ethylcyclohepta-1,3,6-trien-1-yl)-hydroxymethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrrol-1-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[2-ethyl-5-[[5-[(5-ethylcyclohepta-1,3,6-trien-1-yl)-hydroxymethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrrol-1-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[2-ethyl-5-[[5-[(5-ethylcyclohepta-1,3,6-trien-1-yl)-hydroxymethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrrol-1-yl]phenyl]methyl]carbamate is CCc1c(C(F)(F)F)cc(C(=O)Nc2cc(C(O)C3=CC=CC(CC)C=C3)ccc2F)n1-c1cccc(CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[[3-[2-ethyl-5-[[5-[(5-ethylcyclohepta-1,3,6-trien-1-yl)-hydroxymethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrrol-1-yl]phenyl]methyl]carbamate?
The InChIKey is WNYJQRCWLOCHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F4N3O4/c1-6-22-10-8-12-24(15-14-22)32(44)25-16-17-28(37)29(19-25)42-33(45)31-20-27(36(38,39)40)30(7-2)43(31)26-13-9-11-23(18-26)21-41-34(46)47-35(3,4)5/h8-20,22,32,44H,6-7,21H2,1-5H3,(H,41,46)(H,42,45).
What are the key properties of tert-butyl N-[[3-[2-ethyl-5-[[5-[(5-ethylcyclohepta-1,3,6-trien-1-yl)-hydroxymethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrrol-1-yl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[2-ethyl-5-[[5-[(5-ethylcyclohepta-1,3,6-trien-1-yl)-hydroxymethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrrol-1-yl]phenyl]methyl]carbamate has a molecular weight of 653.72 g/mol, XLogP of 8.59, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[2-ethyl-5-[[5-[(5-ethylcyclohepta-1,3,6-trien-1-yl)-hydroxymethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrrol-1-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 123359410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).