tert-butyl N-[[1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]carbamoyl]-4-fluoropiperidin-4-yl]methyl]carbamate

C24H33ClF3N3O3 — CID 170580172

IUPACtert-butyl N-[[1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]carbamoyl]-4-fluoropiperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(F)CCN(C(=O)N[C@H](c2c(F)ccc(Cl)c2F)C2CCCC2)CC1
InChIInChI=1S/C24H33ClF3N3O3/c1-23(2,3)34-22(33)29-14-24(28)10-12-31(13-11-24)21(32)30-20(15-6-4-5-7-15)18-17(26)9-8-16(25)19(18)27/h8-9,15,20H,4-7,10-14H2,1-3H3,(H,29,33)(H,30,32)/t20-/m0/s1
InChIKeyCNHIQVOOWUPHRL-FQEVSTJZSA-N
MW503.99 g/mol
LogP5.89
Rot. Bonds5

About tert-butyl N-[[1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]carbamoyl]-4-fluoropiperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]carbamoyl]-4-fluoropiperidin-4-yl]methyl]carbamate (PubChem CID 170580172) has the molecular formula C24H33ClF3N3O3 and a molecular weight of 503.99 g/mol. Its IUPAC name is tert-butyl N-[[1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]carbamoyl]-4-fluoropiperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]carbamoyl]-4-fluoropiperidin-4-yl]methyl]carbamate
PubChem CID170580172
Molecular FormulaC24H33ClF3N3O3
Molecular Weight503.99 g/mol
Exact Mass503.22
IUPAC Nametert-butyl N-[[1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]carbamoyl]-4-fluoropiperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(F)CCN(C(=O)N[C@H](c2c(F)ccc(Cl)c2F)C2CCCC2)CC1
InChIInChI=1S/C24H33ClF3N3O3/c1-23(2,3)34-22(33)29-14-24(28)10-12-31(13-11-24)21(32)30-20(15-6-4-5-7-15)18-17(26)9-8-16(25)19(18)27/h8-9,15,20H,4-7,10-14H2,1-3H3,(H,29,33)(H,30,32)/t20-/m0/s1
InChIKeyCNHIQVOOWUPHRL-FQEVSTJZSA-N
XLogP5.89
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.99
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

tert-Butyl 3-(3-chlorophenyl)piperazine-1-carboxylate
CID 70701067
Tert-butyl 3-(2-chloro-4-fluorophenyl)piperazine-1-carboxylate
CID 122207166
tert-Butyl 1-(2-chloro-6-fluorobenzyl)piperidin-4-ylcarbamate
CID 2796147
methyl 3-{4-(5-chloro-2-fluorophenyl)-1-[(dimethylamino)carbonyl]-2-phenyl-2,5-dihydro-1H-pyrrol-2-yl}propylcarbamate
CID 10411909
methyl N-[3-[3-(5-chloro-2-fluorophenyl)-1-(diethylcarbamoyl)-5-phenyl-2H-pyrrol-5-yl]propyl]carbamate
CID 23614745
propan-2-yl (2R,4S,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-prop-2-enylpiperidine-1-carboxylate
CID 57963369
(2S)-4-(5-chloro-2-fluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-yl-2,5-dihydropyrrole-1-carboxamide
CID 58641412
Tert-butyl 6-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 66775155
rac-4-({[(2S,3S,4S)-2-(3-chloro-2-fluoro-phenyl)-3-(4-chloro-2-fluoro-phenyl)-3-cyano-4-(2,2-dimethyl-propyl)-pyrrolidine-1-carbonyl]-amino}-methyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 67095317
[3-Chloro-2-fluoro-5-(4-methyl-piperazin-1-ylmethyl)-benzyl]-carbamic acid tert-butyl ester
CID 68284159
[(S)-1-(3-Chloro-2-fluoro-phenyl)-2-dimethylamino-ethyl]-carbamic acid tert-butyl ester
CID 68284556
Propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-prop-2-enylpiperidine-1-carboxylate
CID 68849203

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]carbamoyl]-4-fluoropiperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]carbamoyl]-4-fluoropiperidin-4-yl]methyl]carbamate (CID 170580172) is tert-butyl N-[[1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]carbamoyl]-4-fluoropiperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]carbamoyl]-4-fluoropiperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]carbamoyl]-4-fluoropiperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1(F)CCN(C(=O)N[C@H](c2c(F)ccc(Cl)c2F)C2CCCC2)CC1.
What is the InChIKey of tert-butyl N-[[1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]carbamoyl]-4-fluoropiperidin-4-yl]methyl]carbamate?
The InChIKey is CNHIQVOOWUPHRL-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H33ClF3N3O3/c1-23(2,3)34-22(33)29-14-24(28)10-12-31(13-11-24)21(32)30-20(15-6-4-5-7-15)18-17(26)9-8-16(25)19(18)27/h8-9,15,20H,4-7,10-14H2,1-3H3,(H,29,33)(H,30,32)/t20-/m0/s1.
What are the key properties of tert-butyl N-[[1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]carbamoyl]-4-fluoropiperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]carbamoyl]-4-fluoropiperidin-4-yl]methyl]carbamate has a molecular weight of 503.99 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]carbamoyl]-4-fluoropiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 170580172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).