[3-chloro-4-[1-(trifluoromethyl)indol-5-yl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone

C24H21ClF3N3O3 — CID 118621523

IUPAC[3-chloro-4-[1-(trifluoromethyl)indol-5-yl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(-c2ccc3c(ccn3C(F)(F)F)c2)c(Cl)c1)N1CCN(C(=O)C2(O)CC2)CC1
InChIInChI=1S/C24H21ClF3N3O3/c25-19-14-17(21(32)29-9-11-30(12-10-29)22(33)23(34)6-7-23)1-3-18(19)15-2-4-20-16(13-15)5-8-31(20)24(26,27)28/h1-5,8,13-14,34H,6-7,9-12H2
InChIKeyPVKMLIQXZXOXMC-UHFFFAOYSA-N
MW491.90 g/mol
LogP4.25
Rot. Bonds3

About [3-chloro-4-[1-(trifluoromethyl)indol-5-yl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone

[3-chloro-4-[1-(trifluoromethyl)indol-5-yl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone (PubChem CID 118621523) has the molecular formula C24H21ClF3N3O3 and a molecular weight of 491.90 g/mol. Its IUPAC name is [3-chloro-4-[1-(trifluoromethyl)indol-5-yl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-chloro-4-[1-(trifluoromethyl)indol-5-yl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
PubChem CID118621523
Molecular FormulaC24H21ClF3N3O3
Molecular Weight491.90 g/mol
Exact Mass491.12
IUPAC Name[3-chloro-4-[1-(trifluoromethyl)indol-5-yl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(-c2ccc3c(ccn3C(F)(F)F)c2)c(Cl)c1)N1CCN(C(=O)C2(O)CC2)CC1
InChIInChI=1S/C24H21ClF3N3O3/c25-19-14-17(21(32)29-9-11-30(12-10-29)22(33)23(34)6-7-23)1-3-18(19)15-2-4-20-16(13-15)5-8-31(20)24(26,27)28/h1-5,8,13-14,34H,6-7,9-12H2
InChIKeyPVKMLIQXZXOXMC-UHFFFAOYSA-N
XLogP4.25
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.90
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[1-(trifluoromethyl)indol-5-yl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The IUPAC name of [3-chloro-4-[1-(trifluoromethyl)indol-5-yl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone (CID 118621523) is [3-chloro-4-[1-(trifluoromethyl)indol-5-yl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-chloro-4-[1-(trifluoromethyl)indol-5-yl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-chloro-4-[1-(trifluoromethyl)indol-5-yl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone is O=C(c1ccc(-c2ccc3c(ccn3C(F)(F)F)c2)c(Cl)c1)N1CCN(C(=O)C2(O)CC2)CC1.
What is the InChIKey of [3-chloro-4-[1-(trifluoromethyl)indol-5-yl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The InChIKey is PVKMLIQXZXOXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N3O3/c25-19-14-17(21(32)29-9-11-30(12-10-29)22(33)23(34)6-7-23)1-3-18(19)15-2-4-20-16(13-15)5-8-31(20)24(26,27)28/h1-5,8,13-14,34H,6-7,9-12H2.
What are the key properties of [3-chloro-4-[1-(trifluoromethyl)indol-5-yl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
[3-chloro-4-[1-(trifluoromethyl)indol-5-yl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone has a molecular weight of 491.90 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[1-(trifluoromethyl)indol-5-yl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 118621523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).