[4-[cyclopropyl-[4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl carbamate

C26H30F3N3O5 — CID 59030652

IUPAC[4-[cyclopropyl-[4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl carbamate
SMILESNC(=O)OCC1(c2ccccn2)CCC(N(C(=O)c2ccc(C(O)(CO)C(F)(F)F)cc2)C2CC2)CC1
InChIInChI=1S/C26H30F3N3O5/c27-26(28,29)25(36,15-33)18-6-4-17(5-7-18)22(34)32(19-8-9-19)20-10-12-24(13-11-20,16-37-23(30)35)21-3-1-2-14-31-21/h1-7,14,19-20,33,36H,8-13,15-16H2,(H2,30,35)
InChIKeyWYDBNBQBHVCLLG-UHFFFAOYSA-N
MW521.54 g/mol
LogP3.40
Rot. Bonds8

About [4-[cyclopropyl-[4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl carbamate

[4-[cyclopropyl-[4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl carbamate (PubChem CID 59030652) has the molecular formula C26H30F3N3O5 and a molecular weight of 521.54 g/mol. Its IUPAC name is [4-[cyclopropyl-[4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl carbamate.

Molecular Properties

Compound Name[4-[cyclopropyl-[4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl carbamate
PubChem CID59030652
Molecular FormulaC26H30F3N3O5
Molecular Weight521.54 g/mol
Exact Mass521.21
IUPAC Name[4-[cyclopropyl-[4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl carbamate
SMILESNC(=O)OCC1(c2ccccn2)CCC(N(C(=O)c2ccc(C(O)(CO)C(F)(F)F)cc2)C2CC2)CC1
InChIInChI=1S/C26H30F3N3O5/c27-26(28,29)25(36,15-33)18-6-4-17(5-7-18)22(34)32(19-8-9-19)20-10-12-24(13-11-20,16-37-23(30)35)21-3-1-2-14-31-21/h1-7,14,19-20,33,36H,8-13,15-16H2,(H2,30,35)
InChIKeyWYDBNBQBHVCLLG-UHFFFAOYSA-N
XLogP3.40
TPSA125.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.54
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[cyclopropyl-[4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl carbamate?
The IUPAC name of [4-[cyclopropyl-[4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl carbamate (CID 59030652) is [4-[cyclopropyl-[4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl carbamate.
What is the SMILES notation for [4-[cyclopropyl-[4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl carbamate?
The canonical SMILES for [4-[cyclopropyl-[4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl carbamate is NC(=O)OCC1(c2ccccn2)CCC(N(C(=O)c2ccc(C(O)(CO)C(F)(F)F)cc2)C2CC2)CC1.
What is the InChIKey of [4-[cyclopropyl-[4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl carbamate?
The InChIKey is WYDBNBQBHVCLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O5/c27-26(28,29)25(36,15-33)18-6-4-17(5-7-18)22(34)32(19-8-9-19)20-10-12-24(13-11-20,16-37-23(30)35)21-3-1-2-14-31-21/h1-7,14,19-20,33,36H,8-13,15-16H2,(H2,30,35).
What are the key properties of [4-[cyclopropyl-[4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl carbamate?
[4-[cyclopropyl-[4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl carbamate has a molecular weight of 521.54 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[cyclopropyl-[4-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl carbamate is sourced from PubChem (CID 59030652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).