[(2R)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone

C29H35F6N3O3 — CID 87825361

IUPAC[(2R)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCN(CCN3C[C@@H](C)O[C@@H](C)C3)C[C@H]2Cc2ccc(C(F)(F)F)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H35F6N3O3/c1-19-16-37(17-20(2)41-19)9-8-36-10-11-38(25(18-36)12-21-4-6-23(7-5-21)28(30,31)32)27(39)22-13-24(29(33,34)35)15-26(14-22)40-3/h4-7,13-15,19-20,25H,8-12,16-18H2,1-3H3/t19-,20+,25-/m1/s1
InChIKeyAWSZAVHZRMBFKX-OHUGHZGNSA-N
MW587.61 g/mol
LogP5.21
Rot. Bonds7

About [(2R)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone

[(2R)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone (PubChem CID 87825361) has the molecular formula C29H35F6N3O3 and a molecular weight of 587.61 g/mol. Its IUPAC name is [(2R)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(2R)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
PubChem CID87825361
Molecular FormulaC29H35F6N3O3
Molecular Weight587.61 g/mol
Exact Mass587.26
IUPAC Name[(2R)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCN(CCN3C[C@@H](C)O[C@@H](C)C3)C[C@H]2Cc2ccc(C(F)(F)F)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H35F6N3O3/c1-19-16-37(17-20(2)41-19)9-8-36-10-11-38(25(18-36)12-21-4-6-23(7-5-21)28(30,31)32)27(39)22-13-24(29(33,34)35)15-26(14-22)40-3/h4-7,13-15,19-20,25H,8-12,16-18H2,1-3H3/t19-,20+,25-/m1/s1
InChIKeyAWSZAVHZRMBFKX-OHUGHZGNSA-N
XLogP5.21
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.61
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(2R)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone (CID 87825361) is [(2R)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(2R)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(2R)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone is COc1cc(C(=O)N2CCN(CCN3C[C@@H](C)O[C@@H](C)C3)C[C@H]2Cc2ccc(C(F)(F)F)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of [(2R)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is AWSZAVHZRMBFKX-OHUGHZGNSA-N. The full InChI is InChI=1S/C29H35F6N3O3/c1-19-16-37(17-20(2)41-19)9-8-36-10-11-38(25(18-36)12-21-4-6-23(7-5-21)28(30,31)32)27(39)22-13-24(29(33,34)35)15-26(14-22)40-3/h4-7,13-15,19-20,25H,8-12,16-18H2,1-3H3/t19-,20+,25-/m1/s1.
What are the key properties of [(2R)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
[(2R)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 587.61 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 87825361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).