[4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate

C27H30F4N2O3 — CID 71146701

IUPAC[4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate
SMILESC[C@H](c1ccc(C(=O)N(C2CC2)C2CCC(COC(N)=O)(c3ccc(F)cc3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C27H30F4N2O3/c1-17(27(29,30)31)18-2-4-19(5-3-18)24(34)33(22-10-11-22)23-12-14-26(15-13-23,16-36-25(32)35)20-6-8-21(28)9-7-20/h2-9,17,22-23H,10-16H2,1H3,(H2,32,35)/t17-,23?,26?/m1/s1
InChIKeyXNTQGMIEZHWAGS-ZFAMYZPZSA-N
MW506.54 g/mol
LogP6.07
Rot. Bonds7

About [4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate

[4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate (PubChem CID 71146701) has the molecular formula C27H30F4N2O3 and a molecular weight of 506.54 g/mol. Its IUPAC name is [4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate.

Molecular Properties

Compound Name[4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate
PubChem CID71146701
Molecular FormulaC27H30F4N2O3
Molecular Weight506.54 g/mol
Exact Mass506.22
IUPAC Name[4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate
SMILESC[C@H](c1ccc(C(=O)N(C2CC2)C2CCC(COC(N)=O)(c3ccc(F)cc3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C27H30F4N2O3/c1-17(27(29,30)31)18-2-4-19(5-3-18)24(34)33(22-10-11-22)23-12-14-26(15-13-23,16-36-25(32)35)20-6-8-21(28)9-7-20/h2-9,17,22-23H,10-16H2,1H3,(H2,32,35)/t17-,23?,26?/m1/s1
InChIKeyXNTQGMIEZHWAGS-ZFAMYZPZSA-N
XLogP6.07
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.54
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate?
The IUPAC name of [4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate (CID 71146701) is [4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate.
What is the SMILES notation for [4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate?
The canonical SMILES for [4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate is C[C@H](c1ccc(C(=O)N(C2CC2)C2CCC(COC(N)=O)(c3ccc(F)cc3)CC2)cc1)C(F)(F)F.
What is the InChIKey of [4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate?
The InChIKey is XNTQGMIEZHWAGS-ZFAMYZPZSA-N. The full InChI is InChI=1S/C27H30F4N2O3/c1-17(27(29,30)31)18-2-4-19(5-3-18)24(34)33(22-10-11-22)23-12-14-26(15-13-23,16-36-25(32)35)20-6-8-21(28)9-7-20/h2-9,17,22-23H,10-16H2,1H3,(H2,32,35)/t17-,23?,26?/m1/s1.
What are the key properties of [4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate?
[4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate has a molecular weight of 506.54 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-1-(4-fluorophenyl)cyclohexyl]methyl carbamate is sourced from PubChem (CID 71146701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).