N-[1-[[1-[2-(benzylcarbamoyl)phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide

C29H32N6O3 — CID 46214323

IUPACN-[1-[[1-[2-(benzylcarbamoyl)phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
SMILESO=C(NC1(C(=O)NCC2CCN(c3ccccc3C(=O)NCc3ccccc3)CC2)CC1)c1cncnc1
InChIInChI=1S/C29H32N6O3/c36-26(23-18-30-20-31-19-23)34-29(12-13-29)28(38)33-17-22-10-14-35(15-11-22)25-9-5-4-8-24(25)27(37)32-16-21-6-2-1-3-7-21/h1-9,18-20,22H,10-17H2,(H,32,37)(H,33,38)(H,34,36)
InChIKeyYXEHMZYSOAHWNM-UHFFFAOYSA-N
MW512.61 g/mol
LogP2.70
Rot. Bonds9

About N-[1-[[1-[2-(benzylcarbamoyl)phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide

N-[1-[[1-[2-(benzylcarbamoyl)phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide (PubChem CID 46214323) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is N-[1-[[1-[2-(benzylcarbamoyl)phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[1-[[1-[2-(benzylcarbamoyl)phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
PubChem CID46214323
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC NameN-[1-[[1-[2-(benzylcarbamoyl)phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
SMILESO=C(NC1(C(=O)NCC2CCN(c3ccccc3C(=O)NCc3ccccc3)CC2)CC1)c1cncnc1
InChIInChI=1S/C29H32N6O3/c36-26(23-18-30-20-31-19-23)34-29(12-13-29)28(38)33-17-22-10-14-35(15-11-22)25-9-5-4-8-24(25)27(37)32-16-21-6-2-1-3-7-21/h1-9,18-20,22H,10-17H2,(H,32,37)(H,33,38)(H,34,36)
InChIKeyYXEHMZYSOAHWNM-UHFFFAOYSA-N
XLogP2.70
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[[1-[5-chloro-2-[hydroxy(methoxy)methyl]phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 90762626
methyl 4-(1-ethenylsulfanylprop-1-enyl)-2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate
CID 91037882
methyl 2-fluoro-6-[4-[[[1-(pyridine-4-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate
CID 46215482
N-[1-[[1-[2-chloro-3-[ethoxy(hydroxy)methyl]-6-methyl-4-pyridinyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 91127345
N-[1-[[1-[3-chloro-2-(2-hydroxypropanoyl)phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyridine-3-carboxamide
CID 70889857
N-[(4-fluorophenyl)methyl]-2-[4-[(2-phenylacetyl)amino]piperidin-1-yl]benzamide
CID 46037582
N-[1-[[1-[3-fluoro-2-(2-hydroxypropanoyl)phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyridazine-4-carboxamide
CID 70889676
N-[1-[[4-(4-carbamoylphenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 25232411
N-[1-[[4-(4-fluoroanilino)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 59496435
methyl 3-fluoro-5-[4-[[[1-(pyrimidin-5-yloxycarbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]pyridine-4-carboxylate
CID 68607483
2-[4-[(2-phenoxyacetyl)amino]piperidin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 46037614
N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]pyrimidine-5-carboxamide
CID 58933781

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[2-(benzylcarbamoyl)phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[1-[[1-[2-(benzylcarbamoyl)phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide (CID 46214323) is N-[1-[[1-[2-(benzylcarbamoyl)phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[1-[[1-[2-(benzylcarbamoyl)phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[1-[[1-[2-(benzylcarbamoyl)phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide is O=C(NC1(C(=O)NCC2CCN(c3ccccc3C(=O)NCc3ccccc3)CC2)CC1)c1cncnc1.
What is the InChIKey of N-[1-[[1-[2-(benzylcarbamoyl)phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
The InChIKey is YXEHMZYSOAHWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c36-26(23-18-30-20-31-19-23)34-29(12-13-29)28(38)33-17-22-10-14-35(15-11-22)25-9-5-4-8-24(25)27(37)32-16-21-6-2-1-3-7-21/h1-9,18-20,22H,10-17H2,(H,32,37)(H,33,38)(H,34,36).
What are the key properties of N-[1-[[1-[2-(benzylcarbamoyl)phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
N-[1-[[1-[2-(benzylcarbamoyl)phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 2.70, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-[2-(benzylcarbamoyl)phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 46214323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).