N-[1-[[1-[5-chloro-2-[hydroxy(methoxy)methyl]phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide

C23H28ClN5O4 — CID 90762626

IUPACN-[1-[[1-[5-chloro-2-[hydroxy(methoxy)methyl]phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
SMILESCOC(O)c1ccc(Cl)cc1N1CCC(CNC(=O)C2(NC(=O)c3cncnc3)CC2)CC1
InChIInChI=1S/C23H28ClN5O4/c1-33-21(31)18-3-2-17(24)10-19(18)29-8-4-15(5-9-29)11-27-22(32)23(6-7-23)28-20(30)16-12-25-14-26-13-16/h2-3,10,12-15,21,31H,4-9,11H2,1H3,(H,27,32)(H,28,30)
InChIKeyCHDLEHGDTVZHGR-UHFFFAOYSA-N
MW473.96 g/mol
LogP2.06
Rot. Bonds8

About N-[1-[[1-[5-chloro-2-[hydroxy(methoxy)methyl]phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide

N-[1-[[1-[5-chloro-2-[hydroxy(methoxy)methyl]phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide (PubChem CID 90762626) has the molecular formula C23H28ClN5O4 and a molecular weight of 473.96 g/mol. Its IUPAC name is N-[1-[[1-[5-chloro-2-[hydroxy(methoxy)methyl]phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[1-[[1-[5-chloro-2-[hydroxy(methoxy)methyl]phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
PubChem CID90762626
Molecular FormulaC23H28ClN5O4
Molecular Weight473.96 g/mol
Exact Mass473.18
IUPAC NameN-[1-[[1-[5-chloro-2-[hydroxy(methoxy)methyl]phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
SMILESCOC(O)c1ccc(Cl)cc1N1CCC(CNC(=O)C2(NC(=O)c3cncnc3)CC2)CC1
InChIInChI=1S/C23H28ClN5O4/c1-33-21(31)18-3-2-17(24)10-19(18)29-8-4-15(5-9-29)11-27-22(32)23(6-7-23)28-20(30)16-12-25-14-26-13-16/h2-3,10,12-15,21,31H,4-9,11H2,1H3,(H,27,32)(H,28,30)
InChIKeyCHDLEHGDTVZHGR-UHFFFAOYSA-N
XLogP2.06
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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-[2-(benzylcarbamoyl)phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 46214323
methyl 4-(1-ethenylsulfanylprop-1-enyl)-2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate
CID 91037882
N-[1-[[1-[3-chloro-2-(2-hydroxypropanoyl)phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyridine-3-carboxamide
CID 70889857
methyl 3-fluoro-5-[4-[[[1-(pyrimidin-5-yloxycarbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]pyridine-4-carboxylate
CID 68607483
methyl 2-fluoro-6-[4-[[[1-(pyridine-4-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate
CID 46215482
N-[1-[[1-[3-fluoro-2-(2-hydroxypropanoyl)phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyridazine-4-carboxamide
CID 70889676
N-[1-[[1-[3-fluoro-2-(2-hydroxypropanoyl)phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]-3-methoxybenzamide
CID 70889913
methyl 2-chloro-6-[4-[[[1-(1,2-oxazole-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate
CID 46214149
N-[1-[[4-[4-(1-hydroxyethyl)-3-methoxyphenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 66792559
1-amino-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 119872997
N-[1-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 66792381

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[5-chloro-2-[hydroxy(methoxy)methyl]phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[1-[[1-[5-chloro-2-[hydroxy(methoxy)methyl]phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide (CID 90762626) is N-[1-[[1-[5-chloro-2-[hydroxy(methoxy)methyl]phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[1-[[1-[5-chloro-2-[hydroxy(methoxy)methyl]phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[1-[[1-[5-chloro-2-[hydroxy(methoxy)methyl]phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide is COC(O)c1ccc(Cl)cc1N1CCC(CNC(=O)C2(NC(=O)c3cncnc3)CC2)CC1.
What is the InChIKey of N-[1-[[1-[5-chloro-2-[hydroxy(methoxy)methyl]phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
The InChIKey is CHDLEHGDTVZHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O4/c1-33-21(31)18-3-2-17(24)10-19(18)29-8-4-15(5-9-29)11-27-22(32)23(6-7-23)28-20(30)16-12-25-14-26-13-16/h2-3,10,12-15,21,31H,4-9,11H2,1H3,(H,27,32)(H,28,30).
What are the key properties of N-[1-[[1-[5-chloro-2-[hydroxy(methoxy)methyl]phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
N-[1-[[1-[5-chloro-2-[hydroxy(methoxy)methyl]phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide has a molecular weight of 473.96 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-[5-chloro-2-[hydroxy(methoxy)methyl]phenyl]piperidin-4-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 90762626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).