[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)cyclohexyl]methyl carbamate

C26H29F4N3O4 — CID 53317315

IUPAC[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)cyclohexyl]methyl carbamate
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(COC(N)=O)(c3ccc(F)cn3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C26H29F4N3O4/c1-24(36,26(28,29)30)17-4-2-16(3-5-17)22(34)33(19-7-8-19)20-10-12-25(13-11-20,15-37-23(31)35)21-9-6-18(27)14-32-21/h2-6,9,14,19-20,36H,7-8,10-13,15H2,1H3,(H2,31,35)/t20?,24-,25?/m0/s1
InChIKeyDLFDULGVWFEIQL-SILAFFCESA-N
MW523.53 g/mol
LogP4.57
Rot. Bonds7

About [4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)cyclohexyl]methyl carbamate

[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)cyclohexyl]methyl carbamate (PubChem CID 53317315) has the molecular formula C26H29F4N3O4 and a molecular weight of 523.53 g/mol. Its IUPAC name is [4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)cyclohexyl]methyl carbamate.

Molecular Properties

Compound Name[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)cyclohexyl]methyl carbamate
PubChem CID53317315
Molecular FormulaC26H29F4N3O4
Molecular Weight523.53 g/mol
Exact Mass523.21
IUPAC Name[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)cyclohexyl]methyl carbamate
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(COC(N)=O)(c3ccc(F)cn3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C26H29F4N3O4/c1-24(36,26(28,29)30)17-4-2-16(3-5-17)22(34)33(19-7-8-19)20-10-12-25(13-11-20,15-37-23(31)35)21-9-6-18(27)14-32-21/h2-6,9,14,19-20,36H,7-8,10-13,15H2,1H3,(H2,31,35)/t20?,24-,25?/m0/s1
InChIKeyDLFDULGVWFEIQL-SILAFFCESA-N
XLogP4.57
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.53
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)cyclohexyl]methyl carbamate?
The IUPAC name of [4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)cyclohexyl]methyl carbamate (CID 53317315) is [4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)cyclohexyl]methyl carbamate.
What is the SMILES notation for [4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)cyclohexyl]methyl carbamate?
The canonical SMILES for [4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)cyclohexyl]methyl carbamate is C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(COC(N)=O)(c3ccc(F)cn3)CC2)cc1)C(F)(F)F.
What is the InChIKey of [4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)cyclohexyl]methyl carbamate?
The InChIKey is DLFDULGVWFEIQL-SILAFFCESA-N. The full InChI is InChI=1S/C26H29F4N3O4/c1-24(36,26(28,29)30)17-4-2-16(3-5-17)22(34)33(19-7-8-19)20-10-12-25(13-11-20,15-37-23(31)35)21-9-6-18(27)14-32-21/h2-6,9,14,19-20,36H,7-8,10-13,15H2,1H3,(H2,31,35)/t20?,24-,25?/m0/s1.
What are the key properties of [4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)cyclohexyl]methyl carbamate?
[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)cyclohexyl]methyl carbamate has a molecular weight of 523.53 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-(5-fluoro-2-pyridinyl)cyclohexyl]methyl carbamate is sourced from PubChem (CID 53317315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).