N-[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-2-yl]quinazoline-4-carboxamide

C30H23ClF6N4O2 — CID 18392941

IUPACN-[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-2-yl]quinazoline-4-carboxamide
SMILESO=C(N[C@]1(Cc2ccc(Cl)cc2)CCCCN1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncnc2ccccc12
InChIInChI=1S/C30H23ClF6N4O2/c31-22-9-7-18(8-10-22)16-28(40-26(42)25-23-5-1-2-6-24(23)38-17-39-25)11-3-4-12-41(28)27(43)19-13-20(29(32,33)34)15-21(14-19)30(35,36)37/h1-2,5-10,13-15,17H,3-4,11-12,16H2,(H,40,42)/t28-/m1/s1
InChIKeyXEMROGWNBFZCMY-MUUNZHRXSA-N
MW620.98 g/mol
LogP7.32
Rot. Bonds5

About N-[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-2-yl]quinazoline-4-carboxamide

N-[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-2-yl]quinazoline-4-carboxamide (PubChem CID 18392941) has the molecular formula C30H23ClF6N4O2 and a molecular weight of 620.98 g/mol. Its IUPAC name is N-[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-2-yl]quinazoline-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-2-yl]quinazoline-4-carboxamide
PubChem CID18392941
Molecular FormulaC30H23ClF6N4O2
Molecular Weight620.98 g/mol
Exact Mass620.14
IUPAC NameN-[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-2-yl]quinazoline-4-carboxamide
SMILESO=C(N[C@]1(Cc2ccc(Cl)cc2)CCCCN1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncnc2ccccc12
InChIInChI=1S/C30H23ClF6N4O2/c31-22-9-7-18(8-10-22)16-28(40-26(42)25-23-5-1-2-6-24(23)38-17-39-25)11-3-4-12-41(28)27(43)19-13-20(29(32,33)34)15-21(14-19)30(35,36)37/h1-2,5-10,13-15,17H,3-4,11-12,16H2,(H,40,42)/t28-/m1/s1
InChIKeyXEMROGWNBFZCMY-MUUNZHRXSA-N
XLogP7.32
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.98
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-2-yl]quinazoline-4-carboxamide?
The IUPAC name of N-[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-2-yl]quinazoline-4-carboxamide (CID 18392941) is N-[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-2-yl]quinazoline-4-carboxamide.
What is the SMILES notation for N-[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-2-yl]quinazoline-4-carboxamide?
The canonical SMILES for N-[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-2-yl]quinazoline-4-carboxamide is O=C(N[C@]1(Cc2ccc(Cl)cc2)CCCCN1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncnc2ccccc12.
What is the InChIKey of N-[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-2-yl]quinazoline-4-carboxamide?
The InChIKey is XEMROGWNBFZCMY-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H23ClF6N4O2/c31-22-9-7-18(8-10-22)16-28(40-26(42)25-23-5-1-2-6-24(23)38-17-39-25)11-3-4-12-41(28)27(43)19-13-20(29(32,33)34)15-21(14-19)30(35,36)37/h1-2,5-10,13-15,17H,3-4,11-12,16H2,(H,40,42)/t28-/m1/s1.
What are the key properties of N-[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-2-yl]quinazoline-4-carboxamide?
N-[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-2-yl]quinazoline-4-carboxamide has a molecular weight of 620.98 g/mol, XLogP of 7.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-2-yl]quinazoline-4-carboxamide is sourced from PubChem (CID 18392941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).