tert-butyl (3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate

C27H29Cl2F6N3O3 — CID 87317898

IUPACtert-butyl (3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H29Cl2F6N3O3/c1-25(2,3)41-24(40)38-8-7-22(19(14-38)16-5-6-20(28)21(29)11-16)36-23(39)37(4)13-15-9-17(26(30,31)32)12-18(10-15)27(33,34)35/h5-6,9-12,19,22H,7-8,13-14H2,1-4H3,(H,36,39)/t19-,22+/m0/s1
InChIKeyOZQCUKCOOMIEFP-SIKLNZKXSA-N
MW628.44 g/mol
LogP7.97
Rot. Bonds4

About tert-butyl (3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate

tert-butyl (3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate (PubChem CID 87317898) has the molecular formula C27H29Cl2F6N3O3 and a molecular weight of 628.44 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
PubChem CID87317898
Molecular FormulaC27H29Cl2F6N3O3
Molecular Weight628.44 g/mol
Exact Mass627.15
IUPAC Nametert-butyl (3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H29Cl2F6N3O3/c1-25(2,3)41-24(40)38-8-7-22(19(14-38)16-5-6-20(28)21(29)11-16)36-23(39)37(4)13-15-9-17(26(30,31)32)12-18(10-15)27(33,34)35/h5-6,9-12,19,22H,7-8,13-14H2,1-4H3,(H,36,39)/t19-,22+/m0/s1
InChIKeyOZQCUKCOOMIEFP-SIKLNZKXSA-N
XLogP7.97
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.44
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
CID 91064698
tert-butyl (3S,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
CID 91423345
tert-butyl 4-[(4-bromobenzoyl)amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
CID 70999265
tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 87317641
tert-butyl 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-bromophenyl)piperidine-1-carboxylate
CID 89176280
tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-bromophenyl)piperidine-1-carboxylate
CID 91120218
tert-butyl 4-[4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carbonyl]piperidine-1-carboxylate
CID 87627477
tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 87317763
tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol
CID 143798951
tert-butyl 4-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluorophenyl)piperidine-1-carbonyl]piperidine-1-carboxylate
CID 87763574
(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chloro-4-methylphenyl)piperidine-1-carboxylic acid
CID 87626763
tert-butyl 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 70999284

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate (CID 87317898) is tert-butyl (3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate is CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl (3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate?
The InChIKey is OZQCUKCOOMIEFP-SIKLNZKXSA-N. The full InChI is InChI=1S/C27H29Cl2F6N3O3/c1-25(2,3)41-24(40)38-8-7-22(19(14-38)16-5-6-20(28)21(29)11-16)36-23(39)37(4)13-15-9-17(26(30,31)32)12-18(10-15)27(33,34)35/h5-6,9-12,19,22H,7-8,13-14H2,1-4H3,(H,36,39)/t19-,22+/m0/s1.
What are the key properties of tert-butyl (3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate?
tert-butyl (3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate has a molecular weight of 628.44 g/mol, XLogP of 7.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 87317898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).