tert-butyl N-[(2S)-1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamate

C26H29F3N6O4 — CID 86611420

IUPACtert-butyl N-[(2S)-1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2NC(=O)Nc2ccccc2)c1
InChIInChI=1S/C26H29F3N6O4/c1-16(31-24(38)39-25(2,3)4)22(36)30-15-17-9-8-12-19(13-17)35-21(14-20(34-35)26(27,28)29)33-23(37)32-18-10-6-5-7-11-18/h5-14,16H,15H2,1-4H3,(H,30,36)(H,31,38)(H2,32,33,37)/t16-/m0/s1
InChIKeyBIIGSYXANHFKNI-INIZCTEOSA-N
MW546.55 g/mol
LogP5.06
Rot. Bonds7

About tert-butyl N-[(2S)-1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamate (PubChem CID 86611420) has the molecular formula C26H29F3N6O4 and a molecular weight of 546.55 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamate
PubChem CID86611420
Molecular FormulaC26H29F3N6O4
Molecular Weight546.55 g/mol
Exact Mass546.22
IUPAC Nametert-butyl N-[(2S)-1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2NC(=O)Nc2ccccc2)c1
InChIInChI=1S/C26H29F3N6O4/c1-16(31-24(38)39-25(2,3)4)22(36)30-15-17-9-8-12-19(13-17)35-21(14-20(34-35)26(27,28)29)33-23(37)32-18-10-6-5-7-11-18/h5-14,16H,15H2,1-4H3,(H,30,36)(H,31,38)(H2,32,33,37)/t16-/m0/s1
InChIKeyBIIGSYXANHFKNI-INIZCTEOSA-N
XLogP5.06
TPSA126.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamic acid
CID 69453935
tert-butyl N-[[3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 138722296
tert-butyl N-[[3-[5-[(3-benzylphenyl)carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 126665554
tert-butyl N-[[3-[5-[[3-[phenyl-(propan-2-ylamino)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 118355706
tert-butyl N-[3-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]carbamate
CID 101043408
tert-butyl N-[1-[[6-[5-(furan-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methylamino]-1-oxopropan-2-yl]carbamate
CID 69298497
tert-butyl N-[3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate
CID 167024032
tert-butyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 14136105
1-[1-(3-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 58011122
1-[3-tert-butyl-1-[3-(2-hydroxypropyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 69338647
1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(1R)-1-phenylethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 44578503
1-[2-chloro-5-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methyl]thiophen-3-yl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 69299473

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamate (CID 86611420) is tert-butyl N-[(2S)-1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2NC(=O)Nc2ccccc2)c1.
What is the InChIKey of tert-butyl N-[(2S)-1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamate?
The InChIKey is BIIGSYXANHFKNI-INIZCTEOSA-N. The full InChI is InChI=1S/C26H29F3N6O4/c1-16(31-24(38)39-25(2,3)4)22(36)30-15-17-9-8-12-19(13-17)35-21(14-20(34-35)26(27,28)29)33-23(37)32-18-10-6-5-7-11-18/h5-14,16H,15H2,1-4H3,(H,30,36)(H,31,38)(H2,32,33,37)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamate has a molecular weight of 546.55 g/mol, XLogP of 5.06, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamate is sourced from PubChem (CID 86611420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).