tert-butyl (3S)-3-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylcarbamoyl]piperidine-1-carboxylate

C24H28F3N3O3 — CID 177213724

IUPACtert-butyl (3S)-3-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C(=O)NCc2cncc(-c3ccc(C(F)(F)F)cc3)c2)C1
InChIInChI=1S/C24H28F3N3O3/c1-23(2,3)33-22(32)30-10-4-5-18(15-30)21(31)29-13-16-11-19(14-28-12-16)17-6-8-20(9-7-17)24(25,26)27/h6-9,11-12,14,18H,4-5,10,13,15H2,1-3H3,(H,29,31)/t18-/m0/s1
InChIKeyINHYQPGOHGBSQJ-SFHVURJKSA-N
MW463.50 g/mol
LogP5.03
Rot. Bonds4

About tert-butyl (3S)-3-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylcarbamoyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 177213724) has the molecular formula C24H28F3N3O3 and a molecular weight of 463.50 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylcarbamoyl]piperidine-1-carboxylate
PubChem CID177213724
Molecular FormulaC24H28F3N3O3
Molecular Weight463.50 g/mol
Exact Mass463.21
IUPAC Nametert-butyl (3S)-3-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C(=O)NCc2cncc(-c3ccc(C(F)(F)F)cc3)c2)C1
InChIInChI=1S/C24H28F3N3O3/c1-23(2,3)33-22(32)30-10-4-5-18(15-30)21(31)29-13-16-11-19(14-28-12-16)17-6-8-20(9-7-17)24(25,26)27/h6-9,11-12,14,18H,4-5,10,13,15H2,1-3H3,(H,29,31)/t18-/m0/s1
InChIKeyINHYQPGOHGBSQJ-SFHVURJKSA-N
XLogP5.03
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.50
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51253317
tert-butyl 3-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 58563967
tert-butyl 3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]piperidine-1-carboxylate
CID 42935459
tert-butyl (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 94044438
tert-butyl (3S)-3-[(2R)-2-methyl-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;chromium
CID 142545157
tert-butyl 3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylcarbamoyl]piperidine-1-carboxylate
CID 56552152
1-butanoyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 60527795
tert-butyl (3S)-3-[(3-chloropyrazin-2-yl)methylcarbamoyl]piperidine-1-carboxylate;sulfane
CID 161175121
tert-butyl 3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]piperidine-1-carboxylate
CID 47017638
tert-butyl 3-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 18116301
tert-butyl 3-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methylcarbamoyl]piperidine-1-carboxylate
CID 55877557
tert-butyl 3-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 71630780

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylcarbamoyl]piperidine-1-carboxylate (CID 177213724) is tert-butyl (3S)-3-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylcarbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](C(=O)NCc2cncc(-c3ccc(C(F)(F)F)cc3)c2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is INHYQPGOHGBSQJ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H28F3N3O3/c1-23(2,3)33-22(32)30-10-4-5-18(15-30)21(31)29-13-16-11-19(14-28-12-16)17-6-8-20(9-7-17)24(25,26)27/h6-9,11-12,14,18H,4-5,10,13,15H2,1-3H3,(H,29,31)/t18-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylcarbamoyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 463.50 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 177213724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).