propan-2-yl (2S,3S,5R)-2-benzyl-3-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-5-ethylpyrrolidine-1-carboxylate

C29H31BrClF3N4O2 — CID 42633349

IUPACpropan-2-yl (2S,3S,5R)-2-benzyl-3-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-5-ethylpyrrolidine-1-carboxylate
SMILESCC[C@@H]1C[C@H](N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(Br)cn2)[C@H](Cc2ccccc2)N1C(=O)OC(C)C
InChIInChI=1S/C29H31BrClF3N4O2/c1-4-24-14-25(26(12-19-8-6-5-7-9-19)38(24)28(39)40-18(2)3)37(27-35-15-22(30)16-36-27)17-20-10-21(29(32,33)34)13-23(31)11-20/h5-11,13,15-16,18,24-26H,4,12,14,17H2,1-3H3/t24-,25+,26+/m1/s1
InChIKeyULWBXZIQISQBSO-ZNZIZOMTSA-N
MW639.94 g/mol
LogP7.93
Rot. Bonds8

About propan-2-yl (2S,3S,5R)-2-benzyl-3-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-5-ethylpyrrolidine-1-carboxylate

propan-2-yl (2S,3S,5R)-2-benzyl-3-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-5-ethylpyrrolidine-1-carboxylate (PubChem CID 42633349) has the molecular formula C29H31BrClF3N4O2 and a molecular weight of 639.94 g/mol. Its IUPAC name is propan-2-yl (2S,3S,5R)-2-benzyl-3-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-5-ethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2S,3S,5R)-2-benzyl-3-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-5-ethylpyrrolidine-1-carboxylate
PubChem CID42633349
Molecular FormulaC29H31BrClF3N4O2
Molecular Weight639.94 g/mol
Exact Mass638.13
IUPAC Namepropan-2-yl (2S,3S,5R)-2-benzyl-3-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-5-ethylpyrrolidine-1-carboxylate
SMILESCC[C@@H]1C[C@H](N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(Br)cn2)[C@H](Cc2ccccc2)N1C(=O)OC(C)C
InChIInChI=1S/C29H31BrClF3N4O2/c1-4-24-14-25(26(12-19-8-6-5-7-9-19)38(24)28(39)40-18(2)3)37(27-35-15-22(30)16-36-27)17-20-10-21(29(32,33)34)13-23(31)11-20/h5-11,13,15-16,18,24-26H,4,12,14,17H2,1-3H3/t24-,25+,26+/m1/s1
InChIKeyULWBXZIQISQBSO-ZNZIZOMTSA-N
XLogP7.93
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.94
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze propan-2-yl (2S,3S,5R)-2-benzyl-3-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-5-ethylpyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 57686750
tert-butyl (2S,4S,6R)-2-benzyl-4-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-6-ethylpiperidine-1-carboxylate
CID 57963518
Tert-butyl 4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate
CID 56658809
propan-2-yl (2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 137647498
Tert-butyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate
CID 56665876
Ethyl 4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate
CID 56672779
2-Benzyl-4-[(3,5-bis-trifluoromethyl-benzyl)-(5-bromo-pyrimidin-2-yl)-amino]-6-ethyl-piperidine-1-carboxylic acid tert-butyl ester
CID 25004682
propan-2-yl (2R,6S)-4-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-dimethylpiperidine-1-carboxylate
CID 25004683
(S)-3-{(3-Chloro-5-trifluoromethyl-benzyl)-[5-(1-methyl-1H-pyrazol-4-yl)-pyrimidin-2-yl]-amino}-pyrrolidine-1-carboxylic acid isopropyl ester
CID 42633159
(2R,4S)-4-[(3,5-bis-trifluoromethyl-benzyl)-(5-bromo-pyrimidin-2-yl)-amino]-2-ethyl-pyrrolidine-1-carboxylic acid isopropyl ester
CID 42633161
(2s,3s,5r)-2-Benzyl-3-{(3-chloro-5-trifluoromethyl-benzyl)-[5-(1-methyl-1h-pyrazol-4-yl)-pyrimidin-2-yl]-amino}-5-ethyl-pyrrolidine-1-carboxylic acid isopropyl ester
CID 42633350
propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,2,4-triazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 57963362

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,3S,5R)-2-benzyl-3-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-5-ethylpyrrolidine-1-carboxylate?
The IUPAC name of propan-2-yl (2S,3S,5R)-2-benzyl-3-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-5-ethylpyrrolidine-1-carboxylate (CID 42633349) is propan-2-yl (2S,3S,5R)-2-benzyl-3-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-5-ethylpyrrolidine-1-carboxylate.
What is the SMILES notation for propan-2-yl (2S,3S,5R)-2-benzyl-3-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-5-ethylpyrrolidine-1-carboxylate?
The canonical SMILES for propan-2-yl (2S,3S,5R)-2-benzyl-3-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-5-ethylpyrrolidine-1-carboxylate is CC[C@@H]1C[C@H](N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(Br)cn2)[C@H](Cc2ccccc2)N1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S,3S,5R)-2-benzyl-3-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-5-ethylpyrrolidine-1-carboxylate?
The InChIKey is ULWBXZIQISQBSO-ZNZIZOMTSA-N. The full InChI is InChI=1S/C29H31BrClF3N4O2/c1-4-24-14-25(26(12-19-8-6-5-7-9-19)38(24)28(39)40-18(2)3)37(27-35-15-22(30)16-36-27)17-20-10-21(29(32,33)34)13-23(31)11-20/h5-11,13,15-16,18,24-26H,4,12,14,17H2,1-3H3/t24-,25+,26+/m1/s1.
What are the key properties of propan-2-yl (2S,3S,5R)-2-benzyl-3-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-5-ethylpyrrolidine-1-carboxylate?
propan-2-yl (2S,3S,5R)-2-benzyl-3-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-5-ethylpyrrolidine-1-carboxylate has a molecular weight of 639.94 g/mol, XLogP of 7.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S,3S,5R)-2-benzyl-3-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-5-ethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 42633349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).