tert-butyl N-[2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazole-4-carbonyl]-[(2-chlorophenyl)methyl]amino]ethyl]carbamate

C26H25Cl2F6N5O3 — CID 10129334

IUPACtert-butyl N-[2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazole-4-carbonyl]-[(2-chlorophenyl)methyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(Cc1ccccc1Cl)C(=O)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C26H25Cl2F6N5O3/c1-24(2,3)42-23(41)35-8-9-38(14-16-6-4-5-7-19(16)27)22(40)20-21(28)39(37-36-20)13-15-10-17(25(29,30)31)12-18(11-15)26(32,33)34/h4-7,10-12H,8-9,13-14H2,1-3H3,(H,35,41)
InChIKeySNPMEGSZVSNMOZ-UHFFFAOYSA-N
MW640.41 g/mol
LogP6.84
Rot. Bonds8

About tert-butyl N-[2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazole-4-carbonyl]-[(2-chlorophenyl)methyl]amino]ethyl]carbamate

tert-butyl N-[2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazole-4-carbonyl]-[(2-chlorophenyl)methyl]amino]ethyl]carbamate (PubChem CID 10129334) has the molecular formula C26H25Cl2F6N5O3 and a molecular weight of 640.41 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazole-4-carbonyl]-[(2-chlorophenyl)methyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazole-4-carbonyl]-[(2-chlorophenyl)methyl]amino]ethyl]carbamate
PubChem CID10129334
Molecular FormulaC26H25Cl2F6N5O3
Molecular Weight640.41 g/mol
Exact Mass639.12
IUPAC Nametert-butyl N-[2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazole-4-carbonyl]-[(2-chlorophenyl)methyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(Cc1ccccc1Cl)C(=O)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C26H25Cl2F6N5O3/c1-24(2,3)42-23(41)35-8-9-38(14-16-6-4-5-7-19(16)27)22(40)20-21(28)39(37-36-20)13-15-10-17(25(29,30)31)12-18(11-15)26(32,33)34/h4-7,10-12H,8-9,13-14H2,1-3H3,(H,35,41)
InChIKeySNPMEGSZVSNMOZ-UHFFFAOYSA-N
XLogP6.84
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.41
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chloro-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide
CID 10311263
tert-butyl N-[2-[acetyl-[(2-chlorophenyl)methyl]amino]ethyl]carbamate
CID 113054791
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-butoxy-N-[(2-chlorophenyl)methyl]-N-methyltriazole-4-carboxamide
CID 58673136
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chlorophenyl)methyl]-N-methyl-5-morpholin-4-yltriazole-4-carboxamide
CID 58673168
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-phenyltriazole-4-carboxamide
CID 58673177
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]-5-(dimethylamino)triazole-4-carboxamide
CID 10239445
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)sulfonyl-N-methyl-5-pyridin-4-yltriazole-4-carboxamide
CID 58673118
1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-3-(2-chlorophenyl)prop-2-yn-1-ol
CID 21087776
[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-[3-(2-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methanone
CID 10312020
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-(4-methylsulfonylpiperazin-1-yl)triazole-4-carboxamide
CID 58673174
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(dimethylamino)triazole-4-carboxylic acid
CID 87892708
[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-[5-(2-tert-butylsilyloxypropan-2-yl)-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methanone
CID 154483722

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazole-4-carbonyl]-[(2-chlorophenyl)methyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazole-4-carbonyl]-[(2-chlorophenyl)methyl]amino]ethyl]carbamate (CID 10129334) is tert-butyl N-[2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazole-4-carbonyl]-[(2-chlorophenyl)methyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazole-4-carbonyl]-[(2-chlorophenyl)methyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazole-4-carbonyl]-[(2-chlorophenyl)methyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCN(Cc1ccccc1Cl)C(=O)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1Cl.
What is the InChIKey of tert-butyl N-[2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazole-4-carbonyl]-[(2-chlorophenyl)methyl]amino]ethyl]carbamate?
The InChIKey is SNPMEGSZVSNMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2F6N5O3/c1-24(2,3)42-23(41)35-8-9-38(14-16-6-4-5-7-19(16)27)22(40)20-21(28)39(37-36-20)13-15-10-17(25(29,30)31)12-18(11-15)26(32,33)34/h4-7,10-12H,8-9,13-14H2,1-3H3,(H,35,41).
What are the key properties of tert-butyl N-[2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazole-4-carbonyl]-[(2-chlorophenyl)methyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazole-4-carbonyl]-[(2-chlorophenyl)methyl]amino]ethyl]carbamate has a molecular weight of 640.41 g/mol, XLogP of 6.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazole-4-carbonyl]-[(2-chlorophenyl)methyl]amino]ethyl]carbamate is sourced from PubChem (CID 10129334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).