N-[(3-chlorophenyl)methyl]-2-cyclopropyl-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]pyrimidine-5-carboxamide

C28H27ClF2N4O2 — CID 118378425

IUPACN-[(3-chlorophenyl)methyl]-2-cyclopropyl-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]pyrimidine-5-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)c1cnc(C2CC2)nc1C1CCN(C(=O)Cc2c(F)cccc2F)CC1
InChIInChI=1S/C28H27ClF2N4O2/c29-20-4-1-3-17(13-20)15-33-28(37)22-16-32-27(19-7-8-19)34-26(22)18-9-11-35(12-10-18)25(36)14-21-23(30)5-2-6-24(21)31/h1-6,13,16,18-19H,7-12,14-15H2,(H,33,37)
InChIKeyQXZGQGHMNPWVDN-UHFFFAOYSA-N
MW525.00 g/mol
LogP5.16
Rot. Bonds7

About N-[(3-chlorophenyl)methyl]-2-cyclopropyl-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]pyrimidine-5-carboxamide

N-[(3-chlorophenyl)methyl]-2-cyclopropyl-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]pyrimidine-5-carboxamide (PubChem CID 118378425) has the molecular formula C28H27ClF2N4O2 and a molecular weight of 525.00 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-cyclopropyl-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-cyclopropyl-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]pyrimidine-5-carboxamide
PubChem CID118378425
Molecular FormulaC28H27ClF2N4O2
Molecular Weight525.00 g/mol
Exact Mass524.18
IUPAC NameN-[(3-chlorophenyl)methyl]-2-cyclopropyl-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]pyrimidine-5-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)c1cnc(C2CC2)nc1C1CCN(C(=O)Cc2c(F)cccc2F)CC1
InChIInChI=1S/C28H27ClF2N4O2/c29-20-4-1-3-17(13-20)15-33-28(37)22-16-32-27(19-7-8-19)34-26(22)18-9-11-35(12-10-18)25(36)14-21-23(30)5-2-6-24(21)31/h1-6,13,16,18-19H,7-12,14-15H2,(H,33,37)
InChIKeyQXZGQGHMNPWVDN-UHFFFAOYSA-N
XLogP5.16
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.00
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-phenylpyrimidine-5-carboxamide
CID 118377966
N-[(3,4-dichlorophenyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methoxypyrimidine-5-carboxamide
CID 90100474
N-[(2-chloro-6-methoxy-4-pyridinyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carboxamide
CID 118378402
methyl 2-(3-chlorophenyl)-2-[[4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carbonyl]amino]acetate
CID 90101218
4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-N-(3,5-dimethylphenoxy)-2-methylpyrimidine-5-carboxamide
CID 118378358
4-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide
CID 118378424
4-[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide
CID 118378166
5-chloro-N-[(3-chlorophenyl)methyl]-2-fluorobenzamide
CID 9079628
N-[(3-chlorophenyl)methyl]-2-fluoro-6-hydroxybenzamide
CID 104916625
N-[(4-fluorophenyl)methyl]-4-methyl-2-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]pyrimidine-5-carboxamide
CID 110084882
N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]pyrimidine-5-carboxamide
CID 118377950
N-[(4-fluorophenyl)methyl]-6-methyl-2-[1-(2-phenylacetyl)piperidin-4-yl]pyridine-3-carboxamide
CID 42868042

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-cyclopropyl-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-cyclopropyl-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]pyrimidine-5-carboxamide (CID 118378425) is N-[(3-chlorophenyl)methyl]-2-cyclopropyl-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-cyclopropyl-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-cyclopropyl-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]pyrimidine-5-carboxamide is O=C(NCc1cccc(Cl)c1)c1cnc(C2CC2)nc1C1CCN(C(=O)Cc2c(F)cccc2F)CC1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-cyclopropyl-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]pyrimidine-5-carboxamide?
The InChIKey is QXZGQGHMNPWVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF2N4O2/c29-20-4-1-3-17(13-20)15-33-28(37)22-16-32-27(19-7-8-19)34-26(22)18-9-11-35(12-10-18)25(36)14-21-23(30)5-2-6-24(21)31/h1-6,13,16,18-19H,7-12,14-15H2,(H,33,37).
What are the key properties of N-[(3-chlorophenyl)methyl]-2-cyclopropyl-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]pyrimidine-5-carboxamide?
N-[(3-chlorophenyl)methyl]-2-cyclopropyl-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]pyrimidine-5-carboxamide has a molecular weight of 525.00 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-cyclopropyl-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 118378425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).