N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-3-(trifluoromethoxy)benzamide

C24H30F3N5O3 — CID 58702590

IUPACN-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-3-(trifluoromethoxy)benzamide
SMILESO=C(c1cccc(OC(F)(F)F)c1)N(CC1CCNCC1)c1ccnc(NC2CCC(O)CC2)n1
InChIInChI=1S/C24H30F3N5O3/c25-24(26,27)35-20-3-1-2-17(14-20)22(34)32(15-16-8-11-28-12-9-16)21-10-13-29-23(31-21)30-18-4-6-19(33)7-5-18/h1-3,10,13-14,16,18-19,28,33H,4-9,11-12,15H2,(H,29,30,31)
InChIKeyVHMFFPIVAYENRG-UHFFFAOYSA-N
MW493.53 g/mol
LogP3.74
Rot. Bonds7

About N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-3-(trifluoromethoxy)benzamide

N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-3-(trifluoromethoxy)benzamide (PubChem CID 58702590) has the molecular formula C24H30F3N5O3 and a molecular weight of 493.53 g/mol. Its IUPAC name is N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-3-(trifluoromethoxy)benzamide
PubChem CID58702590
Molecular FormulaC24H30F3N5O3
Molecular Weight493.53 g/mol
Exact Mass493.23
IUPAC NameN-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-3-(trifluoromethoxy)benzamide
SMILESO=C(c1cccc(OC(F)(F)F)c1)N(CC1CCNCC1)c1ccnc(NC2CCC(O)CC2)n1
InChIInChI=1S/C24H30F3N5O3/c25-24(26,27)35-20-3-1-2-17(14-20)22(34)32(15-16-8-11-28-12-9-16)21-10-13-29-23(31-21)30-18-4-6-19(33)7-5-18/h1-3,10,13-14,16,18-19,28,33H,4-9,11-12,15H2,(H,29,30,31)
InChIKeyVHMFFPIVAYENRG-UHFFFAOYSA-N
XLogP3.74
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[[[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-[3-(trifluoromethoxy)benzoyl]amino]methyl]piperidine-1-carboxylate
CID 58702319
3-methoxy-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)benzamide
CID 58702411
tert-butyl 4-[[[2-(cyclohexylamino)pyrimidin-4-yl]-(naphthalene-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 58702239
N-ethyl-N-[2-(pyrrolidin-3-ylamino)pyrimidin-4-yl]naphthalene-2-carboxamide
CID 11302904
N-[2-[(2-oxooxolan-3-yl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702407
methyl (2R)-2-[[4-[2,3-dihydro-1-benzofuran-5-carbonyl(piperidin-4-ylmethyl)amino]pyrimidin-2-yl]amino]propanoate
CID 58702496
N-(2-aminoethyl)-N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702610
tert-butyl 4-[[[2-(methylamino)pyrimidin-4-yl]-(naphthalene-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 58702486
2-fluoro-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)benzamide
CID 58702294
2-[[2-(cyclopropylamino)pyrimidin-4-yl]methylsulfanyl]-N-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 118249997
N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702607
N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-1-benzofuran-2-carboxamide
CID 58702347

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-3-(trifluoromethoxy)benzamide (CID 58702590) is N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-3-(trifluoromethoxy)benzamide is O=C(c1cccc(OC(F)(F)F)c1)N(CC1CCNCC1)c1ccnc(NC2CCC(O)CC2)n1.
What is the InChIKey of N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-3-(trifluoromethoxy)benzamide?
The InChIKey is VHMFFPIVAYENRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N5O3/c25-24(26,27)35-20-3-1-2-17(14-20)22(34)32(15-16-8-11-28-12-9-16)21-10-13-29-23(31-21)30-18-4-6-19(33)7-5-18/h1-3,10,13-14,16,18-19,28,33H,4-9,11-12,15H2,(H,29,30,31).
What are the key properties of N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-3-(trifluoromethoxy)benzamide?
N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-3-(trifluoromethoxy)benzamide has a molecular weight of 493.53 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 58702590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).