2-[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate

C27H32F3N3O4 — CID 59030553

IUPAC2-[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CCOC(N)=O)(c3ccccn3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C27H32F3N3O4/c1-25(36,27(28,29)30)19-7-5-18(6-8-19)23(34)33(20-9-10-20)21-11-13-26(14-12-21,15-17-37-24(31)35)22-4-2-3-16-32-22/h2-8,16,20-21,36H,9-15,17H2,1H3,(H2,31,35)/t21?,25-,26?/m0/s1
InChIKeyFHCFDANISZHLMP-DOTRQFKVSA-N
MW519.56 g/mol
LogP4.82
Rot. Bonds8

About 2-[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate

2-[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate (PubChem CID 59030553) has the molecular formula C27H32F3N3O4 and a molecular weight of 519.56 g/mol. Its IUPAC name is 2-[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate.

Molecular Properties

Compound Name2-[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate
PubChem CID59030553
Molecular FormulaC27H32F3N3O4
Molecular Weight519.56 g/mol
Exact Mass519.23
IUPAC Name2-[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CCOC(N)=O)(c3ccccn3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C27H32F3N3O4/c1-25(36,27(28,29)30)19-7-5-18(6-8-19)23(34)33(20-9-10-20)21-11-13-26(14-12-21,15-17-37-24(31)35)22-4-2-3-16-32-22/h2-8,16,20-21,36H,9-15,17H2,1H3,(H2,31,35)/t21?,25-,26?/m0/s1
InChIKeyFHCFDANISZHLMP-DOTRQFKVSA-N
XLogP4.82
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate?
The IUPAC name of 2-[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate (CID 59030553) is 2-[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate.
What is the SMILES notation for 2-[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate?
The canonical SMILES for 2-[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate is C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CCOC(N)=O)(c3ccccn3)CC2)cc1)C(F)(F)F.
What is the InChIKey of 2-[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate?
The InChIKey is FHCFDANISZHLMP-DOTRQFKVSA-N. The full InChI is InChI=1S/C27H32F3N3O4/c1-25(36,27(28,29)30)19-7-5-18(6-8-19)23(34)33(20-9-10-20)21-11-13-26(14-12-21,15-17-37-24(31)35)22-4-2-3-16-32-22/h2-8,16,20-21,36H,9-15,17H2,1H3,(H2,31,35)/t21?,25-,26?/m0/s1.
What are the key properties of 2-[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate?
2-[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate has a molecular weight of 519.56 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate is sourced from PubChem (CID 59030553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).