N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C29H25ClF3N5O2 — CID 71188083

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCc2ccc(Oc3ccnc(-c4ncc(CC5CC5)[nH]4)c3)cc2C1
InChIInChI=1S/C29H25ClF3N5O2/c30-25-6-4-20(13-24(25)29(31,32)33)37-28(39)38-10-8-18-3-5-22(12-19(18)16-38)40-23-7-9-34-26(14-23)27-35-15-21(36-27)11-17-1-2-17/h3-7,9,12-15,17H,1-2,8,10-11,16H2,(H,35,36)(H,37,39)
InChIKeyVZTUHWQLSBGQAZ-UHFFFAOYSA-N
MW568.00 g/mol
LogP7.48
Rot. Bonds6

About N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 71188083) has the molecular formula C29H25ClF3N5O2 and a molecular weight of 568.00 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID71188083
Molecular FormulaC29H25ClF3N5O2
Molecular Weight568.00 g/mol
Exact Mass567.16
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCc2ccc(Oc3ccnc(-c4ncc(CC5CC5)[nH]4)c3)cc2C1
InChIInChI=1S/C29H25ClF3N5O2/c30-25-6-4-20(13-24(25)29(31,32)33)37-28(39)38-10-8-18-3-5-22(12-19(18)16-38)40-23-7-9-34-26(14-23)27-35-15-21(36-27)11-17-1-2-17/h3-7,9,12-15,17H,1-2,8,10-11,16H2,(H,35,36)(H,37,39)
InChIKeyVZTUHWQLSBGQAZ-UHFFFAOYSA-N
XLogP7.48
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.00
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 71188083) is N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCc2ccc(Oc3ccnc(-c4ncc(CC5CC5)[nH]4)c3)cc2C1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is VZTUHWQLSBGQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF3N5O2/c30-25-6-4-20(13-24(25)29(31,32)33)37-28(39)38-10-8-18-3-5-22(12-19(18)16-38)40-23-7-9-34-26(14-23)27-35-15-21(36-27)11-17-1-2-17/h3-7,9,12-15,17H,1-2,8,10-11,16H2,(H,35,36)(H,37,39).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 568.00 g/mol, XLogP of 7.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[5-(cyclopropylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 71188083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).