4-(5-cyano-7-cyclopropyl-1,3-benzoxazol-2-yl)-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide

C30H26F3N5O2 — CID 25172671

IUPAC4-(5-cyano-7-cyclopropyl-1,3-benzoxazol-2-yl)-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide
SMILESN#Cc1cc(C2CC2)c2oc(-c3ccc(C(=O)NCC4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)nc2c1
InChIInChI=1S/C30H26F3N5O2/c31-30(32,33)23-7-8-26(35-17-23)38-11-9-18(10-12-38)16-36-28(39)21-3-5-22(6-4-21)29-37-25-14-19(15-34)13-24(20-1-2-20)27(25)40-29/h3-8,13-14,17-18,20H,1-2,9-12,16H2,(H,36,39)
InChIKeyNPQGKRLVPBUOMA-UHFFFAOYSA-N
MW545.57 g/mol
LogP6.30
Rot. Bonds6

About 4-(5-cyano-7-cyclopropyl-1,3-benzoxazol-2-yl)-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide

4-(5-cyano-7-cyclopropyl-1,3-benzoxazol-2-yl)-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide (PubChem CID 25172671) has the molecular formula C30H26F3N5O2 and a molecular weight of 545.57 g/mol. Its IUPAC name is 4-(5-cyano-7-cyclopropyl-1,3-benzoxazol-2-yl)-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(5-cyano-7-cyclopropyl-1,3-benzoxazol-2-yl)-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide
PubChem CID25172671
Molecular FormulaC30H26F3N5O2
Molecular Weight545.57 g/mol
Exact Mass545.20
IUPAC Name4-(5-cyano-7-cyclopropyl-1,3-benzoxazol-2-yl)-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide
SMILESN#Cc1cc(C2CC2)c2oc(-c3ccc(C(=O)NCC4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)nc2c1
InChIInChI=1S/C30H26F3N5O2/c31-30(32,33)23-7-8-26(35-17-23)38-11-9-18(10-12-38)16-36-28(39)21-3-5-22(6-4-21)29-37-25-14-19(15-34)13-24(20-1-2-20)27(25)40-29/h3-8,13-14,17-18,20H,1-2,9-12,16H2,(H,36,39)
InChIKeyNPQGKRLVPBUOMA-UHFFFAOYSA-N
XLogP6.30
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.57
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-cyano-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide
CID 53317008
4-(5-cyano-7-cyclopropyl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide
CID 25172670
methyl 5-cyano-2-[4-[[1-[5-(5-methyl-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methylcarbamoyl]phenyl]-1,3-benzoxazole-7-carboxylate
CID 68787823
N-[[4-(4-tert-butylphenyl)cyclohexyl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide
CID 25151990
4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-(piperidin-4-ylmethyl)benzamide
CID 68745687
2-[4-[2-hydroxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]phenyl]-7-propan-2-yl-1,3-benzoxazole-5-carbonitrile
CID 67140826
4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[(7S)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepan-7-yl]methyl]benzamide
CID 68785638
(2-amino-2-oxoethyl) N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate
CID 68573795
4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclohexyl]methyl]benzamide
CID 25151604
4-(5-isocyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]benzamide
CID 59585997
N-[(4-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide
CID 25153428
4-(trifluoromethyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]benzamide
CID 46475049

Frequently Asked Questions

What is the IUPAC name of 4-(5-cyano-7-cyclopropyl-1,3-benzoxazol-2-yl)-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide?
The IUPAC name of 4-(5-cyano-7-cyclopropyl-1,3-benzoxazol-2-yl)-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide (CID 25172671) is 4-(5-cyano-7-cyclopropyl-1,3-benzoxazol-2-yl)-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 4-(5-cyano-7-cyclopropyl-1,3-benzoxazol-2-yl)-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 4-(5-cyano-7-cyclopropyl-1,3-benzoxazol-2-yl)-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide is N#Cc1cc(C2CC2)c2oc(-c3ccc(C(=O)NCC4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)nc2c1.
What is the InChIKey of 4-(5-cyano-7-cyclopropyl-1,3-benzoxazol-2-yl)-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide?
The InChIKey is NPQGKRLVPBUOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O2/c31-30(32,33)23-7-8-26(35-17-23)38-11-9-18(10-12-38)16-36-28(39)21-3-5-22(6-4-21)29-37-25-14-19(15-34)13-24(20-1-2-20)27(25)40-29/h3-8,13-14,17-18,20H,1-2,9-12,16H2,(H,36,39).
What are the key properties of 4-(5-cyano-7-cyclopropyl-1,3-benzoxazol-2-yl)-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide?
4-(5-cyano-7-cyclopropyl-1,3-benzoxazol-2-yl)-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide has a molecular weight of 545.57 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyano-7-cyclopropyl-1,3-benzoxazol-2-yl)-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 25172671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).