(2S,5R)-5-[4-[1-[5-chloro-2-(trifluoromethoxy)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide

C19H16ClF3N6O3 — CID 155559515

IUPAC(2S,5R)-5-[4-[1-[5-chloro-2-(trifluoromethoxy)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CC[C@H](c2ccc(Oc3nnnn3-c3cc(Cl)ccc3OC(F)(F)F)cc2)N1
InChIInChI=1S/C19H16ClF3N6O3/c20-11-3-8-16(32-19(21,22)23)15(9-11)29-18(26-27-28-29)31-12-4-1-10(2-5-12)13-6-7-14(25-13)17(24)30/h1-5,8-9,13-14,25H,6-7H2,(H2,24,30)/t13-,14+/m1/s1
InChIKeyDFNFFDNONJIHRA-KGLIPLIRSA-N
MW468.82 g/mol
LogP3.29
Rot. Bonds6

About (2S,5R)-5-[4-[1-[5-chloro-2-(trifluoromethoxy)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide

(2S,5R)-5-[4-[1-[5-chloro-2-(trifluoromethoxy)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide (PubChem CID 155559515) has the molecular formula C19H16ClF3N6O3 and a molecular weight of 468.82 g/mol. Its IUPAC name is (2S,5R)-5-[4-[1-[5-chloro-2-(trifluoromethoxy)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-[4-[1-[5-chloro-2-(trifluoromethoxy)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
PubChem CID155559515
Molecular FormulaC19H16ClF3N6O3
Molecular Weight468.82 g/mol
Exact Mass468.09
IUPAC Name(2S,5R)-5-[4-[1-[5-chloro-2-(trifluoromethoxy)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CC[C@H](c2ccc(Oc3nnnn3-c3cc(Cl)ccc3OC(F)(F)F)cc2)N1
InChIInChI=1S/C19H16ClF3N6O3/c20-11-3-8-16(32-19(21,22)23)15(9-11)29-18(26-27-28-29)31-12-4-1-10(2-5-12)13-6-7-14(25-13)17(24)30/h1-5,8-9,13-14,25H,6-7H2,(H2,24,30)/t13-,14+/m1/s1
InChIKeyDFNFFDNONJIHRA-KGLIPLIRSA-N
XLogP3.29
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.82
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[4-[1-[5-chloro-2-(trifluoromethoxy)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,5R)-5-[4-[1-[5-chloro-2-(trifluoromethoxy)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide (CID 155559515) is (2S,5R)-5-[4-[1-[5-chloro-2-(trifluoromethoxy)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-[4-[1-[5-chloro-2-(trifluoromethoxy)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,5R)-5-[4-[1-[5-chloro-2-(trifluoromethoxy)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CC[C@H](c2ccc(Oc3nnnn3-c3cc(Cl)ccc3OC(F)(F)F)cc2)N1.
What is the InChIKey of (2S,5R)-5-[4-[1-[5-chloro-2-(trifluoromethoxy)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
The InChIKey is DFNFFDNONJIHRA-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H16ClF3N6O3/c20-11-3-8-16(32-19(21,22)23)15(9-11)29-18(26-27-28-29)31-12-4-1-10(2-5-12)13-6-7-14(25-13)17(24)30/h1-5,8-9,13-14,25H,6-7H2,(H2,24,30)/t13-,14+/m1/s1.
What are the key properties of (2S,5R)-5-[4-[1-[5-chloro-2-(trifluoromethoxy)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
(2S,5R)-5-[4-[1-[5-chloro-2-(trifluoromethoxy)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide has a molecular weight of 468.82 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-[4-[1-[5-chloro-2-(trifluoromethoxy)phenyl]tetrazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155559515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).