methyl N-[(2S)-1-[(2S)-2-[5-chloro-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C27H28ClF3N4O3 — CID 71579620

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-chloro-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(Cl)[nH]1)C(C)C
InChIInChI=1S/C27H28ClF3N4O3/c1-15(2)21(33-26(37)38-3)25(36)35-14-4-5-20(35)24-32-22(23(28)34-24)18-8-6-16(7-9-18)17-10-12-19(13-11-17)27(29,30)31/h6-13,15,20-21H,4-5,14H2,1-3H3,(H,32,34)(H,33,37)/t20-,21-/m0/s1
InChIKeyRLDAOUSEWZFSOO-SFTDATJTSA-N
MW548.99 g/mol
LogP6.46
Rot. Bonds6

About methyl N-[(2S)-1-[(2S)-2-[5-chloro-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-chloro-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 71579620) has the molecular formula C27H28ClF3N4O3 and a molecular weight of 548.99 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-chloro-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-chloro-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID71579620
Molecular FormulaC27H28ClF3N4O3
Molecular Weight548.99 g/mol
Exact Mass548.18
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-chloro-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(Cl)[nH]1)C(C)C
InChIInChI=1S/C27H28ClF3N4O3/c1-15(2)21(33-26(37)38-3)25(36)35-14-4-5-20(35)24-32-22(23(28)34-24)18-8-6-16(7-9-18)17-10-12-19(13-11-17)27(29,30)31/h6-13,15,20-21H,4-5,14H2,1-3H3,(H,32,34)(H,33,37)/t20-,21-/m0/s1
InChIKeyRLDAOUSEWZFSOO-SFTDATJTSA-N
XLogP6.46
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.99
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl N-[(2S)-1-[(2S)-2-[5-chloro-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-chloro-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-chloro-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 71579620) is methyl N-[(2S)-1-[(2S)-2-[5-chloro-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-chloro-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-chloro-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(Cl)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-chloro-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is RLDAOUSEWZFSOO-SFTDATJTSA-N. The full InChI is InChI=1S/C27H28ClF3N4O3/c1-15(2)21(33-26(37)38-3)25(36)35-14-4-5-20(35)24-32-22(23(28)34-24)18-8-6-16(7-9-18)17-10-12-19(13-11-17)27(29,30)31/h6-13,15,20-21H,4-5,14H2,1-3H3,(H,32,34)(H,33,37)/t20-,21-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-chloro-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-chloro-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 548.99 g/mol, XLogP of 6.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-chloro-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71579620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).