N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

C25H30F3N3O3 — CID 91668738

IUPACN-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCC(C)Oc1cc(N2CCC(Oc3ccc([C@H](C)NC(=O)C4(C(F)(F)F)CC4)cc3)C2)ccn1
InChIInChI=1S/C25H30F3N3O3/c1-16(2)33-22-14-19(8-12-29-22)31-13-9-21(15-31)34-20-6-4-18(5-7-20)17(3)30-23(32)24(10-11-24)25(26,27)28/h4-8,12,14,16-17,21H,9-11,13,15H2,1-3H3,(H,30,32)/t17-,21?/m0/s1
InChIKeyBZDBFWXZTOEAFS-PBVYKCSPSA-N
MW477.53 g/mol
LogP5.05
Rot. Bonds8

About N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 91668738) has the molecular formula C25H30F3N3O3 and a molecular weight of 477.53 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID91668738
Molecular FormulaC25H30F3N3O3
Molecular Weight477.53 g/mol
Exact Mass477.22
IUPAC NameN-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCC(C)Oc1cc(N2CCC(Oc3ccc([C@H](C)NC(=O)C4(C(F)(F)F)CC4)cc3)C2)ccn1
InChIInChI=1S/C25H30F3N3O3/c1-16(2)33-22-14-19(8-12-29-22)31-13-9-21(15-31)34-20-6-4-18(5-7-20)17(3)30-23(32)24(10-11-24)25(26,27)28/h4-8,12,14,16-17,21H,9-11,13,15H2,1-3H3,(H,30,32)/t17-,21?/m0/s1
InChIKeyBZDBFWXZTOEAFS-PBVYKCSPSA-N
XLogP5.05
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.53
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 91668738) is N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is CC(C)Oc1cc(N2CCC(Oc3ccc([C@H](C)NC(=O)C4(C(F)(F)F)CC4)cc3)C2)ccn1.
What is the InChIKey of N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is BZDBFWXZTOEAFS-PBVYKCSPSA-N. The full InChI is InChI=1S/C25H30F3N3O3/c1-16(2)33-22-14-19(8-12-29-22)31-13-9-21(15-31)34-20-6-4-18(5-7-20)17(3)30-23(32)24(10-11-24)25(26,27)28/h4-8,12,14,16-17,21H,9-11,13,15H2,1-3H3,(H,30,32)/t17-,21?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 477.53 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 91668738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).