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-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide

C35H35ClF5N5O5 — CID 58733045

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-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide
SMILESO=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)c1cc(=O)c2cc(OC(F)(F)C(F)(F)F)ccc2o1
InChIInChI=1S/C35H35ClF5N5O5/c36-24-8-6-22(7-9-24)16-27(32(49)45-14-12-33(13-15-45,19-46-21-42-20-43-46)23-4-2-1-3-5-23)44-31(48)30-18-28(47)26-17-25(10-11-29(26)50-30)51-35(40,41)34(37,38)39/h6-11,17-18,20-21,23,27H,1-5,12-16,19H2,(H,44,48)/t27-/m1/s1
InChIKeyZXGTUTYNEAPYHB-HHHXNRCGSA-N
MW736.14 g/mol
LogP6.80
Rot. Bonds10

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-(1,1,2,2,2-pentafluoroethoxy)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-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide (PubChem CID 58733045) has the molecular formula C35H35ClF5N5O5 and a molecular weight of 736.14 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-(1,1,2,2,2-pentafluoroethoxy)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-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide
PubChem CID58733045
Molecular FormulaC35H35ClF5N5O5
Molecular Weight736.14 g/mol
Exact Mass735.22
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-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide
SMILESO=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)c1cc(=O)c2cc(OC(F)(F)C(F)(F)F)ccc2o1
InChIInChI=1S/C35H35ClF5N5O5/c36-24-8-6-22(7-9-24)16-27(32(49)45-14-12-33(13-15-45,19-46-21-42-20-43-46)23-4-2-1-3-5-23)44-31(48)30-18-28(47)26-17-25(10-11-29(26)50-30)51-35(40,41)34(37,38)39/h6-11,17-18,20-21,23,27H,1-5,12-16,19H2,(H,44,48)/t27-/m1/s1
InChIKeyZXGTUTYNEAPYHB-HHHXNRCGSA-N
XLogP6.80
TPSA119.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.14
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 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-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide with MolForge

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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-(1,1,2,2,2-pentafluoroethoxy)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-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide (CID 58733045) 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-(1,1,2,2,2-pentafluoroethoxy)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-(1,1,2,2,2-pentafluoroethoxy)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-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide is O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)c1cc(=O)c2cc(OC(F)(F)C(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-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide?
The InChIKey is ZXGTUTYNEAPYHB-HHHXNRCGSA-N. The full InChI is InChI=1S/C35H35ClF5N5O5/c36-24-8-6-22(7-9-24)16-27(32(49)45-14-12-33(13-15-45,19-46-21-42-20-43-46)23-4-2-1-3-5-23)44-31(48)30-18-28(47)26-17-25(10-11-29(26)50-30)51-35(40,41)34(37,38)39/h6-11,17-18,20-21,23,27H,1-5,12-16,19H2,(H,44,48)/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-(1,1,2,2,2-pentafluoroethoxy)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-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide has a molecular weight of 736.14 g/mol, XLogP of 6.80, 10 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-(1,1,2,2,2-pentafluoroethoxy)chromene-2-carboxamide is sourced from PubChem (CID 58733045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).