N-propan-2-yl-3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide

C31H38F3N5O2 — CID 71233144

IUPACN-propan-2-yl-3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
SMILESCC(C)NC(=O)c1cccc(-c2cnc(N[C@@H]3CCCC[C@H]3N[C@H]3CCCN(c4ccc(C(F)(F)F)cc4)C3)o2)c1
InChIInChI=1S/C31H38F3N5O2/c1-20(2)36-29(40)22-8-5-7-21(17-22)28-18-35-30(41-28)38-27-11-4-3-10-26(27)37-24-9-6-16-39(19-24)25-14-12-23(13-15-25)31(32,33)34/h5,7-8,12-15,17-18,20,24,26-27,37H,3-4,6,9-11,16,19H2,1-2H3,(H,35,38)(H,36,40)/t24-,26+,27+/m0/s1
InChIKeyASKDNRNUQIKTLS-WYMJOSIYSA-N
MW569.67 g/mol
LogP6.48
Rot. Bonds8

About N-propan-2-yl-3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide

N-propan-2-yl-3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide (PubChem CID 71233144) has the molecular formula C31H38F3N5O2 and a molecular weight of 569.67 g/mol. Its IUPAC name is N-propan-2-yl-3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide.

Molecular Properties

Compound NameN-propan-2-yl-3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
PubChem CID71233144
Molecular FormulaC31H38F3N5O2
Molecular Weight569.67 g/mol
Exact Mass569.30
IUPAC NameN-propan-2-yl-3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
SMILESCC(C)NC(=O)c1cccc(-c2cnc(N[C@@H]3CCCC[C@H]3N[C@H]3CCCN(c4ccc(C(F)(F)F)cc4)C3)o2)c1
InChIInChI=1S/C31H38F3N5O2/c1-20(2)36-29(40)22-8-5-7-21(17-22)28-18-35-30(41-28)38-27-11-4-3-10-26(27)37-24-9-6-16-39(19-24)25-14-12-23(13-15-25)31(32,33)34/h5,7-8,12-15,17-18,20,24,26-27,37H,3-4,6,9-11,16,19H2,1-2H3,(H,35,38)(H,36,40)/t24-,26+,27+/m0/s1
InChIKeyASKDNRNUQIKTLS-WYMJOSIYSA-N
XLogP6.48
TPSA82.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.67
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide?
The IUPAC name of N-propan-2-yl-3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide (CID 71233144) is N-propan-2-yl-3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide.
What is the SMILES notation for N-propan-2-yl-3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide?
The canonical SMILES for N-propan-2-yl-3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide is CC(C)NC(=O)c1cccc(-c2cnc(N[C@@H]3CCCC[C@H]3N[C@H]3CCCN(c4ccc(C(F)(F)F)cc4)C3)o2)c1.
What is the InChIKey of N-propan-2-yl-3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide?
The InChIKey is ASKDNRNUQIKTLS-WYMJOSIYSA-N. The full InChI is InChI=1S/C31H38F3N5O2/c1-20(2)36-29(40)22-8-5-7-21(17-22)28-18-35-30(41-28)38-27-11-4-3-10-26(27)37-24-9-6-16-39(19-24)25-14-12-23(13-15-25)31(32,33)34/h5,7-8,12-15,17-18,20,24,26-27,37H,3-4,6,9-11,16,19H2,1-2H3,(H,35,38)(H,36,40)/t24-,26+,27+/m0/s1.
What are the key properties of N-propan-2-yl-3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide?
N-propan-2-yl-3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide has a molecular weight of 569.67 g/mol, XLogP of 6.48, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide is sourced from PubChem (CID 71233144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).