benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]propan-2-yl]cyclopropyl]-phenylmethyl]carbamate

C29H30F3N3O3 — CID 3247321

IUPACbenzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]propan-2-yl]cyclopropyl]-phenylmethyl]carbamate
SMILESC[C@@H](C(=O)NCc1ccc(C(F)(F)F)nc1)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C29H30F3N3O3/c1-19(26(36)34-17-21-13-14-24(33-16-21)29(30,31)32)23-15-28(23,2)25(22-11-7-4-8-12-22)35-27(37)38-18-20-9-5-3-6-10-20/h3-14,16,19,23,25H,15,17-18H2,1-2H3,(H,34,36)(H,35,37)/t19-,23-,25-,28+/m1/s1
InChIKeyXPKIQRHNRNFRHP-OXGXJUPYSA-N
MW525.57 g/mol
LogP6.05
Rot. Bonds9

About benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]propan-2-yl]cyclopropyl]-phenylmethyl]carbamate

benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]propan-2-yl]cyclopropyl]-phenylmethyl]carbamate (PubChem CID 3247321) has the molecular formula C29H30F3N3O3 and a molecular weight of 525.57 g/mol. Its IUPAC name is benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]propan-2-yl]cyclopropyl]-phenylmethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]propan-2-yl]cyclopropyl]-phenylmethyl]carbamate
PubChem CID3247321
Molecular FormulaC29H30F3N3O3
Molecular Weight525.57 g/mol
Exact Mass525.22
IUPAC Namebenzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]propan-2-yl]cyclopropyl]-phenylmethyl]carbamate
SMILESC[C@@H](C(=O)NCc1ccc(C(F)(F)F)nc1)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C29H30F3N3O3/c1-19(26(36)34-17-21-13-14-24(33-16-21)29(30,31)32)23-15-28(23,2)25(22-11-7-4-8-12-22)35-27(37)38-18-20-9-5-3-6-10-20/h3-14,16,19,23,25H,15,17-18H2,1-2H3,(H,34,36)(H,35,37)/t19-,23-,25-,28+/m1/s1
InChIKeyXPKIQRHNRNFRHP-OXGXJUPYSA-N
XLogP6.05
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]propan-2-yl]cyclopropyl]-phenylmethyl]carbamate?
The IUPAC name of benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]propan-2-yl]cyclopropyl]-phenylmethyl]carbamate (CID 3247321) is benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]propan-2-yl]cyclopropyl]-phenylmethyl]carbamate.
What is the SMILES notation for benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]propan-2-yl]cyclopropyl]-phenylmethyl]carbamate?
The canonical SMILES for benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]propan-2-yl]cyclopropyl]-phenylmethyl]carbamate is C[C@@H](C(=O)NCc1ccc(C(F)(F)F)nc1)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]propan-2-yl]cyclopropyl]-phenylmethyl]carbamate?
The InChIKey is XPKIQRHNRNFRHP-OXGXJUPYSA-N. The full InChI is InChI=1S/C29H30F3N3O3/c1-19(26(36)34-17-21-13-14-24(33-16-21)29(30,31)32)23-15-28(23,2)25(22-11-7-4-8-12-22)35-27(37)38-18-20-9-5-3-6-10-20/h3-14,16,19,23,25H,15,17-18H2,1-2H3,(H,34,36)(H,35,37)/t19-,23-,25-,28+/m1/s1.
What are the key properties of benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]propan-2-yl]cyclopropyl]-phenylmethyl]carbamate?
benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]propan-2-yl]cyclopropyl]-phenylmethyl]carbamate has a molecular weight of 525.57 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]propan-2-yl]cyclopropyl]-phenylmethyl]carbamate is sourced from PubChem (CID 3247321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).