N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-[(2-cyclohexa-1,3-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide

C29H32ClN5O3 — CID 70890344

IUPACN-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-[(2-cyclohexa-1,3-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
SMILESO=C(NCC1(c2ccc(Cl)cc2)CC1)C1(OCc2cc(=O)n3[nH]c(C4=CC=CCC4)nc3n2)CCCCC1
InChIInChI=1S/C29H32ClN5O3/c30-22-11-9-21(10-12-22)28(15-16-28)19-31-26(37)29(13-5-2-6-14-29)38-18-23-17-24(36)35-27(32-23)33-25(34-35)20-7-3-1-4-8-20/h1,3,7,9-12,17H,2,4-6,8,13-16,18-19H2,(H,31,37)(H,32,33,34)
InChIKeyQJCHYNFGHBDPMJ-UHFFFAOYSA-N
MW534.06 g/mol
LogP4.87
Rot. Bonds8

About N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-[(2-cyclohexa-1,3-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide

N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-[(2-cyclohexa-1,3-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide (PubChem CID 70890344) has the molecular formula C29H32ClN5O3 and a molecular weight of 534.06 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-[(2-cyclohexa-1,3-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-[(2-cyclohexa-1,3-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
PubChem CID70890344
Molecular FormulaC29H32ClN5O3
Molecular Weight534.06 g/mol
Exact Mass533.22
IUPAC NameN-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-[(2-cyclohexa-1,3-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
SMILESO=C(NCC1(c2ccc(Cl)cc2)CC1)C1(OCc2cc(=O)n3[nH]c(C4=CC=CCC4)nc3n2)CCCCC1
InChIInChI=1S/C29H32ClN5O3/c30-22-11-9-21(10-12-22)28(15-16-28)19-31-26(37)29(13-5-2-6-14-29)38-18-23-17-24(36)35-27(32-23)33-25(34-35)20-7-3-1-4-8-20/h1,3,7,9-12,17H,2,4-6,8,13-16,18-19H2,(H,31,37)(H,32,33,34)
InChIKeyQJCHYNFGHBDPMJ-UHFFFAOYSA-N
XLogP4.87
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.06
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-[(2-cyclohexa-1,3-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide?
The IUPAC name of N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-[(2-cyclohexa-1,3-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide (CID 70890344) is N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-[(2-cyclohexa-1,3-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-[(2-cyclohexa-1,3-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide?
The canonical SMILES for N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-[(2-cyclohexa-1,3-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide is O=C(NCC1(c2ccc(Cl)cc2)CC1)C1(OCc2cc(=O)n3[nH]c(C4=CC=CCC4)nc3n2)CCCCC1.
What is the InChIKey of N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-[(2-cyclohexa-1,3-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide?
The InChIKey is QJCHYNFGHBDPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O3/c30-22-11-9-21(10-12-22)28(15-16-28)19-31-26(37)29(13-5-2-6-14-29)38-18-23-17-24(36)35-27(32-23)33-25(34-35)20-7-3-1-4-8-20/h1,3,7,9-12,17H,2,4-6,8,13-16,18-19H2,(H,31,37)(H,32,33,34).
What are the key properties of N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-[(2-cyclohexa-1,3-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide?
N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-[(2-cyclohexa-1,3-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide has a molecular weight of 534.06 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-[(2-cyclohexa-1,3-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide is sourced from PubChem (CID 70890344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).