tert-butyl (3S)-3-[(2R)-2-methyl-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;chromium

C25H34CrF3N3O4 — CID 142545157

IUPACtert-butyl (3S)-3-[(2R)-2-methyl-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;chromium
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C(=O)N2CCC[C@]2(C)C(=O)NCc2ccc(C(F)(F)F)cc2)C1.[Cr]
InChIInChI=1S/C25H34F3N3O4.Cr/c1-23(2,3)35-22(34)30-13-5-7-18(16-30)20(32)31-14-6-12-24(31,4)21(33)29-15-17-8-10-19(11-9-17)25(26,27)28;/h8-11,18H,5-7,12-16H2,1-4H3,(H,29,33);/t18-,24+;/m0./s1
InChIKeyZCCDCNSNVXXQIL-XJPDMAJBSA-N
MW549.55 g/mol
LogP4.35
Rot. Bonds4

About tert-butyl (3S)-3-[(2R)-2-methyl-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;chromium

tert-butyl (3S)-3-[(2R)-2-methyl-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;chromium (PubChem CID 142545157) has the molecular formula C25H34CrF3N3O4 and a molecular weight of 549.55 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2R)-2-methyl-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;chromium.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2R)-2-methyl-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;chromium
PubChem CID142545157
Molecular FormulaC25H34CrF3N3O4
Molecular Weight549.55 g/mol
Exact Mass549.19
IUPAC Nametert-butyl (3S)-3-[(2R)-2-methyl-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;chromium
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C(=O)N2CCC[C@]2(C)C(=O)NCc2ccc(C(F)(F)F)cc2)C1.[Cr]
InChIInChI=1S/C25H34F3N3O4.Cr/c1-23(2,3)35-22(34)30-13-5-7-18(16-30)20(32)31-14-6-12-24(31,4)21(33)29-15-17-8-10-19(11-9-17)25(26,27)28;/h8-11,18H,5-7,12-16H2,1-4H3,(H,29,33);/t18-,24+;/m0./s1
InChIKeyZCCDCNSNVXXQIL-XJPDMAJBSA-N
XLogP4.35
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.55
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylcarbamoyl]piperidine-1-carboxylate
CID 177213724
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 (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 94044438
tert-butyl (2S)-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylcarbamoyl]-2-methylpyrrolidine-1-carboxylate
CID 97090553
tert-butyl 3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylcarbamoyl]piperidine-1-carboxylate
CID 56552152
tert-butyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 45280915
[4-(trifluoromethyl)phenyl] 2-[(4-chlorophenyl)methylcarbamoyl]-2-methylazetidine-1-carboxylate
CID 141338173
1-butanoyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 60527795
tert-butyl 2-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate
CID 68997556
1-[[4-(1,1-difluoroethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122015342
ethyl 1-[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993238

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2R)-2-methyl-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;chromium?
The IUPAC name of tert-butyl (3S)-3-[(2R)-2-methyl-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;chromium (CID 142545157) is tert-butyl (3S)-3-[(2R)-2-methyl-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;chromium.
What is the SMILES notation for tert-butyl (3S)-3-[(2R)-2-methyl-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;chromium?
The canonical SMILES for tert-butyl (3S)-3-[(2R)-2-methyl-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;chromium is CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N2CCC[C@]2(C)C(=O)NCc2ccc(C(F)(F)F)cc2)C1.[Cr].
What is the InChIKey of tert-butyl (3S)-3-[(2R)-2-methyl-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;chromium?
The InChIKey is ZCCDCNSNVXXQIL-XJPDMAJBSA-N. The full InChI is InChI=1S/C25H34F3N3O4.Cr/c1-23(2,3)35-22(34)30-13-5-7-18(16-30)20(32)31-14-6-12-24(31,4)21(33)29-15-17-8-10-19(11-9-17)25(26,27)28;/h8-11,18H,5-7,12-16H2,1-4H3,(H,29,33);/t18-,24+;/m0./s1.
What are the key properties of tert-butyl (3S)-3-[(2R)-2-methyl-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;chromium?
tert-butyl (3S)-3-[(2R)-2-methyl-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;chromium has a molecular weight of 549.55 g/mol, XLogP of 4.35, 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-[(2R)-2-methyl-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;chromium is sourced from PubChem (CID 142545157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).