N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide

C34H35ClF3N5O4S — CID 58733174

IUPACN-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide
SMILESO=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)c1cc(=O)c2cc(SC(F)(F)F)ccc2o1
InChIInChI=1S/C34H35ClF3N5O4S/c35-24-8-6-22(7-9-24)16-27(41-31(45)30-18-28(44)26-17-25(48-34(36,37)38)10-11-29(26)47-30)32(46)42-14-12-33(13-15-42,19-43-21-39-20-40-43)23-4-2-1-3-5-23/h6-11,17-18,20-21,23,27H,1-5,12-16,19H2,(H,41,45)/t27-/m1/s1
InChIKeyJOVYHYWYEUKWLV-HHHXNRCGSA-N
MW702.20 g/mol
LogP6.88
Rot. Bonds9

About N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide

N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide (PubChem CID 58733174) has the molecular formula C34H35ClF3N5O4S and a molecular weight of 702.20 g/mol. Its IUPAC name is N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide
PubChem CID58733174
Molecular FormulaC34H35ClF3N5O4S
Molecular Weight702.20 g/mol
Exact Mass701.21
IUPAC NameN-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide
SMILESO=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)c1cc(=O)c2cc(SC(F)(F)F)ccc2o1
InChIInChI=1S/C34H35ClF3N5O4S/c35-24-8-6-22(7-9-24)16-27(41-31(45)30-18-28(44)26-17-25(48-34(36,37)38)10-11-29(26)47-30)32(46)42-14-12-33(13-15-42,19-43-21-39-20-40-43)23-4-2-1-3-5-23/h6-11,17-18,20-21,23,27H,1-5,12-16,19H2,(H,41,45)/t27-/m1/s1
InChIKeyJOVYHYWYEUKWLV-HHHXNRCGSA-N
XLogP6.88
TPSA110.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.20
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide?
The IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide (CID 58733174) is N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide.
What is the SMILES notation for N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide?
The canonical SMILES for N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide is O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)c1cc(=O)c2cc(SC(F)(F)F)ccc2o1.
What is the InChIKey of N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide?
The InChIKey is JOVYHYWYEUKWLV-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H35ClF3N5O4S/c35-24-8-6-22(7-9-24)16-27(41-31(45)30-18-28(44)26-17-25(48-34(36,37)38)10-11-29(26)47-30)32(46)42-14-12-33(13-15-42,19-43-21-39-20-40-43)23-4-2-1-3-5-23/h6-11,17-18,20-21,23,27H,1-5,12-16,19H2,(H,41,45)/t27-/m1/s1.
What are the key properties of N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide?
N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide has a molecular weight of 702.20 g/mol, XLogP of 6.88, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide is sourced from PubChem (CID 58733174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).