tert-butyl (3S,4R)-3-[[3-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate

C23H24ClF4N3O3 — CID 67231209

IUPACtert-butyl (3S,4R)-3-[[3-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](NC(=O)Nc2cc(Cl)cc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C23H24ClF4N3O3/c1-22(2,3)34-21(33)31-11-18(13-4-6-16(25)7-5-13)19(12-31)30-20(32)29-17-9-14(23(26,27)28)8-15(24)10-17/h4-10,18-19H,11-12H2,1-3H3,(H2,29,30,32)/t18-,19+/m0/s1
InChIKeyCNQMWXVAAHICJJ-RBUKOAKNSA-N
MW501.91 g/mol
LogP6.02
Rot. Bonds3

About tert-butyl (3S,4R)-3-[[3-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-[[3-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 67231209) has the molecular formula C23H24ClF4N3O3 and a molecular weight of 501.91 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-[[3-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-[[3-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate
PubChem CID67231209
Molecular FormulaC23H24ClF4N3O3
Molecular Weight501.91 g/mol
Exact Mass501.14
IUPAC Nametert-butyl (3S,4R)-3-[[3-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](NC(=O)Nc2cc(Cl)cc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C23H24ClF4N3O3/c1-22(2,3)34-21(33)31-11-18(13-4-6-16(25)7-5-13)19(12-31)30-20(32)29-17-9-14(23(26,27)28)8-15(24)10-17/h4-10,18-19H,11-12H2,1-3H3,(H2,29,30,32)/t18-,19+/m0/s1
InChIKeyCNQMWXVAAHICJJ-RBUKOAKNSA-N
XLogP6.02
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.91
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-[[3-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-[[3-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate (CID 67231209) is tert-butyl (3S,4R)-3-[[3-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-[[3-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-[[3-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](NC(=O)Nc2cc(Cl)cc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-[[3-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is CNQMWXVAAHICJJ-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H24ClF4N3O3/c1-22(2,3)34-21(33)31-11-18(13-4-6-16(25)7-5-13)19(12-31)30-20(32)29-17-9-14(23(26,27)28)8-15(24)10-17/h4-10,18-19H,11-12H2,1-3H3,(H2,29,30,32)/t18-,19+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-[[3-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-[[3-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 501.91 g/mol, XLogP of 6.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-[[3-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67231209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).