(2S)-N-[4-[4-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]piperidine-2-carboxamide

C28H31F2N7O2 — CID 69165500

IUPAC(2S)-N-[4-[4-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]piperidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2nc(N3CCOCC3)cc(C3(C(F)F)Nc4ccccc4N3)n2)cc1)[C@@H]1CCCCN1
InChIInChI=1S/C28H31F2N7O2/c29-27(30)28(35-20-5-1-2-6-21(20)36-28)23-17-24(37-13-15-39-16-14-37)34-25(33-23)18-8-10-19(11-9-18)32-26(38)22-7-3-4-12-31-22/h1-2,5-6,8-11,17,22,27,31,35-36H,3-4,7,12-16H2,(H,32,38)/t22-/m0/s1
InChIKeyRMYBRISBNJWUCW-QFIPXVFZSA-N
MW535.60 g/mol
LogP4.02
Rot. Bonds6

About (2S)-N-[4-[4-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]piperidine-2-carboxamide

(2S)-N-[4-[4-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]piperidine-2-carboxamide (PubChem CID 69165500) has the molecular formula C28H31F2N7O2 and a molecular weight of 535.60 g/mol. Its IUPAC name is (2S)-N-[4-[4-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[4-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]piperidine-2-carboxamide
PubChem CID69165500
Molecular FormulaC28H31F2N7O2
Molecular Weight535.60 g/mol
Exact Mass535.25
IUPAC Name(2S)-N-[4-[4-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]piperidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2nc(N3CCOCC3)cc(C3(C(F)F)Nc4ccccc4N3)n2)cc1)[C@@H]1CCCCN1
InChIInChI=1S/C28H31F2N7O2/c29-27(30)28(35-20-5-1-2-6-21(20)36-28)23-17-24(37-13-15-39-16-14-37)34-25(33-23)18-8-10-19(11-9-18)32-26(38)22-7-3-4-12-31-22/h1-2,5-6,8-11,17,22,27,31,35-36H,3-4,7,12-16H2,(H,32,38)/t22-/m0/s1
InChIKeyRMYBRISBNJWUCW-QFIPXVFZSA-N
XLogP4.02
TPSA103.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-2-yl]benzoic acid
CID 69163733
(2R)-N-(4-morpholin-4-ylphenyl)piperidine-2-carboxamide
CID 103813194
(2S)-N-(4-morpholin-4-ylphenyl)piperidine-2-carboxamide
CID 103813196
N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide
CID 60710547
N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-2-carboxamide
CID 119314167
N-(4-pyrrolidin-1-ylphenyl)azepane-2-carboxamide
CID 64562834
N-[4-(1,2,4-oxadiazol-3-yl)phenyl]piperidine-2-carboxamide
CID 119311035
(2R)-N-[4-(2-morpholin-4-ylethyl)phenyl]piperidine-2-carboxamide
CID 119860916
(2S)-N-phenylpiperidine-2-carboxamide;hydrochloride
CID 68574355
4-[2-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)benzamide
CID 68865246
1-[4-[4-[1-(2,5-difluorophenyl)sulfanylcyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-methylurea
CID 143741386
1-methyl-3-[4-[4-[1-(morpholine-4-carbonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
CID 143741375

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[4-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[4-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]piperidine-2-carboxamide (CID 69165500) is (2S)-N-[4-[4-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[4-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[4-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]piperidine-2-carboxamide is O=C(Nc1ccc(-c2nc(N3CCOCC3)cc(C3(C(F)F)Nc4ccccc4N3)n2)cc1)[C@@H]1CCCCN1.
What is the InChIKey of (2S)-N-[4-[4-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]piperidine-2-carboxamide?
The InChIKey is RMYBRISBNJWUCW-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H31F2N7O2/c29-27(30)28(35-20-5-1-2-6-21(20)36-28)23-17-24(37-13-15-39-16-14-37)34-25(33-23)18-8-10-19(11-9-18)32-26(38)22-7-3-4-12-31-22/h1-2,5-6,8-11,17,22,27,31,35-36H,3-4,7,12-16H2,(H,32,38)/t22-/m0/s1.
What are the key properties of (2S)-N-[4-[4-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]piperidine-2-carboxamide?
(2S)-N-[4-[4-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]piperidine-2-carboxamide has a molecular weight of 535.60 g/mol, XLogP of 4.02, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[4-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]piperidine-2-carboxamide is sourced from PubChem (CID 69165500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).